Computational Material Science and Nano Science Group

Lawrence Berkeley National Laboratory

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Publications of Lin-Wang Wang
  1. L.W. Wang; M.P. Teter, "Kinetic energy functional of the electron density", Phys. Rev. B 45, 13196 (1992).
  2. L.W. Wang; M.P. Teter, "Simple quantum-mechanical model of covalent bonding using a tight-binding basis", Phys. Rev. B 46, R12798 (1992).
  3. L.W. Wang; A. Zunger, "Solving Schrodinger's equation around a desired energy: Application to silicon quantum dots", letter, J. Chem. Phys. 100, 2394(1994).
  4. L.W. Wang; A. Zunger, "Electronic structure pseudopotential calculations of large (~1000 atom) Si quantum dots", J. Phys. Chem. 98, 2158 (1994).
  5. L.W. Wang; A. Zunger, "Dielectric constants of silicon quantum dots", Phy. Rev. Lett. 73, 1039(1994).
  6. L.W. Wang; A. Zunger, "Large scale electronic structure calculations using the Lanczos method", Comput. Mater. Sci. 2, 326 (1994).
  7. L.W. Wang, "Calculating the density of states and optical-absorption spectra of large quantum systems by plane wave moments method", Phy. Rev. B. 49, 10154 (1994).
  8. L.W. Wang; M.P. Teter "A reduced orbital method for Large system electronic structure calculations", J. Phys.: Condens. Matter, 7, 9219 (1995).
  9. L.W. Wang; A. Zunger, "Local-density-derived semiempirical pseudopotentials", Phys. Rev. B 51, 17398 (1995).
  10. K. Mader; L.W. Wang; A. Zunger, "Localization in AlAs/GaAs superlattices with randomly selected layer thicknesses", Phys. Rev. Lett. 74, 2555 (1995).
  11. K.A. Mader; L.W. Wang and A. Zunger, "Electronic consequences of random layer-thickness fluctuations in AlAs/GaAs superlattices", J. Appl. Phys. 78, 6639 (1995).
  12. A. Zunger; C.Y. Yeh; L.W. Wang; S.B. Zhang, "Electronic structure of silicon quantum films, wires and dots: How good is the effective mass approximation", p.1763, "Proceedings of the 22nd International Conference on the Physics of Semiconductors", Vancouver, Canada, edited by D.J. Lockwood, (World Scientific Publishing Co. Singapore, 1995).
  13. L.W. Wang; A. Zunger, "Pseudopotential-based multiband k.p method for ~250,000-atom nanostructure systems", Phys. Rev. B, 54, 11417 (1996).
  14. L.W. Wang and A. Zunger, "Pseudopotential calculations of nanoscale CdSe quantum dots", Phys. Rev. B, 53, 9579, 1996.
  15. L.W. Wang; A. Zunger; K.A. Mader, "Direct calculation of the transport properties of disordered AlAs/GaAs superlattices from the electronic and phonon spectra", Phys. Rev. B 53, 2010 (1996).
  16. L.W. Wang; A. Zunger, "Pseudopotential Theory of Nanometer Silicon Quantum Dots", A chapter in "Nanocrystalline Semiconductor Materials", Edited by P.V. Kamat and D. Meisel (Elsevier Science, Amsterdam, Netherlands, 1996).
  17. A. Zunger and L.W. Wang, "Theory of Silicon Nanostructures", Appl. Surf. Sci. 102, 350 (1996).
  18. J. Kim; L.W. Wang; A. Zunger, "Prediction of charge seperation in GaAs/AlAs cylindrical nanostructures", Phys. Rev. B, 56, R15541 (1997).
  19. H. Fu; L.W. Wang; A. Zunger, "Comparison of the k.p and the direct diagonalization approaches for describing the electronic structure of quantum dots", Appl. Phys. Lett. 71, 3433 (1997).
  20. L.W. Wang; A. Zunger, "Magnitude and size scaling of intervalley coupling in semiconductor alloys and superlattices", Phys. Rev. B, 56, 12395 (1997).
  21. L.W. Wang; A. Franceschetti; A. Zunger, "Million-atoms pseudopotential calculation of Gamma-X mixing in GaAs/AlAs superlattices and quantum dots", Phys. Rev. Lett. 78, 2819 (1997).
  22. H. Fu; L.W. Wang; A. Zunger, "On the applicability of the k.p method to the electronic structure of quantum dots", Phys. Rev. B 57, 9971 (1998).
  23. C. Pryor; J. Kim; L.W. Wang; A. Williamson; A. Zunger, "Comparison of two methods for describing the strain profiles in quantum dots", J. Appl. Phys. 83, 2548 (1998).
  24. A. Franceschetti; L.W. Wang; H. Fu; A. Zunger, "Short-range versus long-range electron-hole exchange interactions in semiconductor quantum dots", Phys. Rev. B, 58, R13367 (1998).
  25. L.W. Wang; L. Bellaiche; S.H. Wei; A. Zunger, "The Majority representation of alloy electronic states", Phys. Rev. Lett. 80, 4725 (1998).
  26. J. Kim; L.W. Wang; A. Zunger, "Comparison of the electronic structure of InAs /GaAs pyramidal quantum dots with different facet orientations", Phys. Rev. B, rapid comm. 57, R9408 (1998).
  27. T. Mattila; L. Bellaiche, L.W. Wang; A. Zunger, "Electronic Structure induced by lateral composition modulation in GaInAs alloys", Appl. Phys. Lett. 72, 2144 (1998).
  28. L.W. Wang; A. Zunger, "High energy excitonic transitions in CdSe quantum dots", J. Phys. Chem. B 102, 6449 (1998).
  29. H. Fu; L.W. Wang; A. Zunger, Response to "comment on `comparison of the k.p and the direct diagonalization approaches for describing the electronic structure of quantum dots'", Applied Phys. Lett. 73, 1157 (1998).
  30. H. Fu; L.W. Wang; A. Zunger, "Excitonic Exchange splitting in bulk semiconductors", Phys. Rev. B 59, 5568 (1999).
  31. L.W. Wang, J.N. Kim and A. Zunger, "Electronic structures of [110] faceted `self-assembled' pyramidal InAs/GaAs quantum dots", Phys. Rev. B 59, 5678 (1999).
  32. T. Mattila, L.W. Wang and A. Zunger, "Electronic consequences of lateral composition modulation in semiconductor alloys", Phys. Rev. B 59, 15270 (1999).
  33. L. Bellaiche, T. Mattila, L.W. Wang and A. Zunger, "Resonant hole localization and anomalous optical bowing in InGaN alloys", Appl. Phys. Lett. 74, 1842 (1999).
  34. L.W. Wang; A. Zunger, "Linear combination of bulk band method for strained system million atom nanostructure calculations", Phys. Rev. B 59, 15806 (1999).
  35. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger, "Many-body pseudopotential theory of excitons in InP and CdSe quantum dots", Phys. Rev. B 60, 1819 (1999).
  36. A. Franceschetti, L.W. Wang and A. Zunger, "Comment on `Quantum confinement and optical gaps in Si nanocrystals'", Phys. Rev. lett. 83, 1269 (1999).
  37. L.W. Wang, S.-H. Wei, T. Mattila, A. Zunger, I. Vurgaftman and J.R. Meyer, "Multiband coupling and electronic structure of (InAs)_n/(GaSb)_n superlattices" Phys. Rev. B 60, 5590 (1999).
  38. A.J. Williamson; A. Franceshetti; H. Fu; L.W. Wang; A. Zunger, "Indirect band gaps in quantum dots made from direct-gap bulk materials", J. Elect. Mater. 28, 414 (1999).
  39. K. Wu; A. Canning; H.D. Simon; L.W. Wang, "Thick-restart Lanczos method for electronic structure calculations", J. Comp. Phys. 154, 156 (1999).
  40. S. Muller; L.W. Wang; A. Zunger; C. Wolverton, "Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc-Zn", Phys. Rev. B 60, 16448 (1999).
  41. L.W. Wang, "Real and spurious solutions of the 8x8 k.p model for nanostructures", Phys. Rev. B 61, 7241 (2000).
  42. L.W. Wang; A.J. Williamson; A. Zunger; H. Jiang; J. Singh, "Comparison of the k.p and direct diagonalization approaches to the electronic structure of InAs/GaAs quantum dots", Appl. Phys. Lett. 76, 339 (2000).
  43. R. Magri; L.W. Wang; A. Zunger; I. Vurgaftman; J.R. Meyer, "Anticrossing semiconducting band gap in nominally semimetallic InAs/GaSb superlattices", Phys. Rev. B 61, 10235 (2000).
  44. A. Canning, L.W. Wang, A. Williamson, and A. Zunger, "Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems", J. Comp. Phys. 160, 29 (2000).
  45. S. Muller, C. Wolverton, L.W. Wang, and A. Zunger, "Predicting the size and temperature-dependent shapes of precipitates in Al-Zn alloys.", Acta Mater. 48, 4007 (2000).
  46. A.J. Williamson, L.W. Wang, and A. Zunger, "Theoretical interpretation of the experimental electronic structure of lens-shaped self-assembled InAs/GaAs quantum dots", Phys. Rev. B 62, 12963 (2000).
  47. L.W. Wang, book review: "Qunatum wells, wires and dots", by Paul Harrison, Comp. Phys. Commun. 133, 137(2000).
  48. S. Muller, L.W. Wang, A. Zunger, and C. Wolverton, "Prediction of alloy precipitate shapes from first principle calculations", Europphys. Lett. 55, 33 (2001).
  49. L.W. Wang, "Large scale LDA-band-gap-corrected GaAsN calculations", Appl. Phys. Lett. 78, 1565 (2001) [LBNL-45332].
  50. L.W. Wang, "Calculating the influence of external charges on the photoluminescence of a CdSe quantum dot", J. Phys. Chem. 105, 2360 (2001) [LBNL-47560].
  51. L.W. Wang, "Calculations of carrier localization in InGaN", Phys. Rev. B 63, 245107 (2001) [LBNL-47691].
  52. J. Hu, L. Li, W. Yang, L. Manna, L.W. Wang, A.P. Alivisatos, "Linearly polarized emission from colloidal semiconductor quantum rods", science 292, 2060 (2001) [LBNL-48651].
  53. Y. Zhang, A. Mascarenhas, L.W. Wang, "Dependence of the band gap and valence band splitting on the order parameter for partially ordered Ga_xIn_(1-x)P alloys, Phys. Rev. B 63, R201312 (2001).
  54. D. Raczkowski, A. Canning, L.W. Wang, "Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations", Phys. Rev. B 64, R121101 (2001).
  55. Y. Zhang, A. Mascarenhas, L.W. Wang, "Statistics of electronic and structural properties in partially ordered semiconductor alloys", Phys. Rev. B 64, 125207 (2001).
  56. L.W. Wang, "Mask function real space implementations of nonlocal pseudopotentials", Phys. Rev. B 64, R201107 (2001).
  57. W.R. Myers, L.W. Wang, T.J. Richardson, J.L. Slack, M.D. Rubin, "Calculation of thermodynamics, electronic, and optical properties of monoclinic Mg2NiH4", J. Appl. Phys. 91, 4879 (2002) [LBNL-47519].
  58. Y. Zhang, A. Mascarenhas, L.W. Wang, "Band alignment between GaAs and partially ordered GaInP", Appl. Phys. Lett. 80, 3111 (2002)
  59. S. Muller, L.W. Wang, A. Zunger, "First-principles kinetic theory of precipitate evolution in Al-Zn alloys", Modelling Simul. Mater. Sci. Eng. 10, 131 (2002)
  60. J. Hu, L. Li, L.W. Wang, A.P. Alivisatos, "Semiempirical pseudopotential calculation of electronic states of CdSe quantum rods", J. Phys. Chem. 106, 2447 (2002).
  61. L.W. Wang, "Generating charge densities of fullerenes", Phys. Rev. B 65, 153410 (2002) [LBNL-48384].
  62. L.W. Wang, "Charge-density patching method for unconventional semiconductor binary systems", Phys. Rev. Lett. 88, 256402 (2002) [LBNL-49642].
  63. J.B. Li, L.W. Wang, "High energy excitations in CdSe quantum rods", Nano Lett. 3, 101 (2003) [LBNL-51743].
  64. J.B. Li, L.W. Wang, "Energy Levels of isoelectronic impurities by large scale LDA calculations", Phys. Rev. B 67, 33102 (2003) [LBNL-51763].
  65. J.B. Li, L.W. Wang, "First principle calculations of ZnS:Te energy levels", Phys. Rev. B 67, 205319 (2003) [LBNL-53509].
  66. Z. Yu, J.B. Li, D. O'Connor, L.W. Wang, P.F. Barbara, "Large resonant Stokes shift in CdS nanocrystals", J. Phys. Chem. 107, 5670 (2003). 
  67. L.W. Wang, M. Califano, A. Zunger, A. Franceschetti, "Pseudopotential theory of Auger processes in CdSe quantum dots", Phys. Rev. Lett. 91, 56404 (2003) [LBNL-53508].
  68. S.Zh.  Karazhanov, Y. Zhang, L.W. Wang, A. Mascarenhas, S. Deb, "Resonant defect states and strong lattice relaxation of oxygen vacancies in WO3", Phys. Rev. B 68, 233204 (2003).
  69. S.Zh. Karazhanov, Y. Zhang, A. Mascarenhas, S. Deb, L.W. Wang, "Oxygen vacancy in cubic WO3 studies by first principles pseudopotential calculation", Solid State Ionics, 165, 43 (2003).
  70. H. Yu, J. Li, R.A. Loomis, P.C. Gibbons, L.W. Wang, W.E. Buhro, "Cadmium Selenide quantum wires and the transition from 3D to 2D confinement", J. Am. Chem. Soc. 125, 16168 (2003).
  71. Y. Zhang, B. Fluegel, M.C. Hanna, A. Mascarenhas, X.J. Wang, X. Wei, L.W. Wang, "Impurity perturbation to the host band structure and recoil of the impurity state", Phys. Rev. B 68, 75210 (2003).
  72. Y. Zhang, B. Fluegel, M.C. Hanna, J.F. Geisz, L.W. Wang, A. Mascarenhas, "Effects of heavy nitrogen doping in III-V semiconductors--- How well does the conventional wisdom hold for the dilute nitrogen III-V-N alloys?", Phys. Stat. Sol. (b) 240, 396 (2003).
  73. H. Yu, J. Li, R.A. Loomis, L.W. Wang, W.E. Buhro, "Two-versus three dimensional quantum confinement in indium phosphide wires and dots", Nature Mat. 2, 517 (lett), (2003).
  74. J.M. An, D. Raczkowski, Y.Z. Wu, C.Y. Won, L.W. Wang, A. Canning, M.A. Van Hove, E. Rotenberg, Z.Q. Qiu, "The quantization condition of quantum well states in Cu/Co(001)", Phys. Rev. B 68, 45419 (2003) [LBNL-52491].
  75. J. Li, L.W. Wang, "Shape effects on electronic states of nanocrystals", Nano Lett. 3, 1357 (2003).
  76. J. Li, L.W. Wang, "Electronic structure of InP quantum rods: differences between wurtzite, zince blende, and different orientations", Nano Lett. 4, 29 (2004).
  77. L.W. Wang, J. Li, "First principle thousand atom quantum dot calculations", Phys. Rev. B 69, 153302 (2004) [LBNL-54811].
  78. J. Li, L.W. Wang, "First principle study of core/shell structure quantum dots", Appl. Phys. Lett. 84, 3648 (2004) [LBNL-54810].
  79. D. Milliron, S.M. Hughes, Y. Cui, L. Manna, J. Li, L.W. Wang, A.P. Alivisatos, "Colloidal nanocrystal heterostructures with lineat and branched topology", Nature, 430, 190 (2004) [LBNL-56005].
  80. J. Li,  L.W. Wang, "Comparison between quantum confinement effects of quantum wires and quantum dots", Chem. Mater. 16, 4012 (2004) [LBNL-54814].
  81. J. Li, L.W. Wang, "Deformation potentials of CdSe quantum dots", Appl. Phys. Lett. 85, 2929 (2004) [LBNL-55292].
  82. L.W. Wang, "Effects of stacking faults on the electronic structures of quantum rods", J. Comp. Theor. Nano. 1, 298 (2004) [LBNL-54814].
  83. L.W. Wang, "Theoretical investigations of silicon quantum dots", book chapter in "Handbook  of Computational Nanoscience", edited by M. Rieth, (American Scientific Publisher, 2005) [LBNL-54815].
  84. L.W. Wang, "Quantum transport calculations using auxiliary periodic boundary conditions", Phys. Rev. B 72, 45417 (2005) [LBNL-55480].
  85. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "Photoluminescence pressure coefficients of InAs/GaAs quantum dots", Phys. Rev. B 71, 245315 (2005) [LBNL- 57950].
  86. L. Manna, L.W. Wang, R. Cingolani, A.P. Alivisatos, "First principle modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe", J. Phys. Chem. B 109, 6183 (2005) [LBNL-57949].
  87. Y. Zhang, A. Mascarenhas, L.W. Wang, "Similar and dissimilar aspects of III-V semiconductors containing Bi versus N", Phys. Rev. B 71, 155201 (2005).
  88. J. Li, S.-H. Wei, L.W. Wang, "Stability of the DX center in GaAs quantum dots", Phys. Rev. Lett. 94, 185501 (2005).
  89. X. Cartoixa, L.W. Wang, "Microscopic dieletric response functions in semiconductor quantum dots", Phys. Rev. Lett. 94, 236804 (2005) [LBNL-57948].
  90. J. Li, L.W. Wang, "Band-structure-corrected local density approximation study of semiconductor quantum dots and wires", Phys. Rev. B 72, 125325 (2005) [LBNL-57945].
  91. B. Lee, L.W. Wang, "Electronic structure of Calcium hexaborides" App. Phys. Lett. 87, 262509 (2005) [LBNL-57944].
  92. S. Tomov, J. Langou, A. Canning, L.W. Wang, J. Dongarra, "Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures", in "Springer's Lecture Notes in Computer Science", ICCS, vol.3, 317 (2005).
  93. W. B. Jones, G. Bester, A. Canning, A. Franceschetti, P. A. Graf, K. Kim, J. Langou, L.W. Wang, J. Dongarra, and A. Zunger, "NanoPSE:A Nanoscience Problem Solving Environment for Atomistic Electronic Structure of Semiconductor Nanostructures", in "the Proceedings of Science Discovery through Advanced Computing (SciDAC 2005)", Journal of Physics: Conference Series 16, 277 (2005) [LBNL-61599]
  94. S. Tomov, J. Langou, J. Dongarra, A. Canning, L.W. Wang, "Conjugate-gradient eigenvalue solvers in computing electronic properties of nanostructure architectures", Int. J. Comp. Sci. Eng. 2, 205 (2006) [LBNL-58574].
  95. L.W. Wang, "Charging Effects in a CdSe Nanotetrapod", J. Phys. Chem. B 109, 23330 (2005) [LBNL-60843].
  96. A.Y,  Nazzal, H.X. Fu, L.W. Wang, "Electronic properties and tunability in Si quantum rings", J. Appl. Phys. 98, 83703 (2005) [LBNL-60844].
  97. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "A comparative study for colloidal quantum dot calculations" App. Phy. Lett. 88, 143108 (2006) [LBNL-57947].
  98. E. Rotenberg, Y.Z. Wu, J.M. Ann, M.A. Van Hove, A. Canning, L.W. Wang, Z.Q. Qiu, "Non-free-electron momentum and thickness-dependent evolution of quantum well states in the Cu/Co/Cu (001) system", Phys. Rev. B 73, 75426 (2006) [LBNL-57817].
  99. C. Yang, J. Meza, L.W. Wang, "A constrained optimization algorithm for total energy minimization in electronic structure calculation", J. Comp. Phys. 217, 709 (2006) [LBNL-57434].
  100. Y. Zhang, G.M. Dalpian, B. Fluegel, Su-Huai Wei, A. Mascarenhas, X.-Y. Huang, J. Li, L.W. Wang, "A novel approach of tuning the physical properties of organic-inorganic hybrid semiconductors", Phys. Rev. Lett. 96, 26405 (2006) [LBNL-60842].
  101. X. Cartoixa, L.-W. Wang, D.Z.-Y. Ting, Y.-C. Chang, "Higher-order contributions to Rashba and Dresselhaus effects", Phys. Rev. B 73, 205341 (2006) [LBNL-60845].
  102. A. Franceschetti, L.W. Wang, G. Bester, A. Zunger, "Confinement-induced vs. correlation-induced electron localization in model semiconductor nano circuits", Nano Lett. 6, 1069 (2006) [LBNL-60847].
  103. Z. Zhao, L.W. Wang, J. Meza, "Motif based Hessian matrix for ab initio geometry optimization of nanostructures", Phys. Rev. B 73, 193309 (2006) [LBNL-59974]
  104. J. Schrier, L.W. Wang, "Electronic structure of nanocrystal quanutm dot quantum wells", Phys. Rev. B 73, 245332 (2006) [LBNL-60838].
  105. J. Schrier, L.W. Wang, "On the size-dependent behavior of nanocrystal-ligand bonds", J. Phys. Chem. B 110, 11982 (2006) [LBNL-59148].
  106. D.O. Demchenko, L.W. Wang, "Optical transition and nature of Stokes shift in spherical CdS quantum dots", Phys. Rev. B 73, 155326 (2006) [LBNL-59231].
  107. B. Lee, L.W. Wang, "Electronic structure of zinc-blende AlxGa1-xN: screened-exchange study", Phys. Rev. B 73, 153309 (2006) [LBNL-59272]
  108. Y. Zhang, A. Mascarenhas, L.W. Wang, "Systematic approach to distinguish a perturbed host state from an impurity state in a supercell calculation", Phys. Rec. B, 74, 41201(R) (2006) [LBNL-60849].
  109. B. Lee, L.W. Wang, "Band gap bowing and electron localization of GaInN", J. Appl. Phys. 100, 93717 (2006) [LBNL-60820].
  110. A. Garcia-Lekue, L.W. Wang, "Elastic quantum transport calculations for molecular nanodevices using plane waves", Phys. Rev. B 74, 245404 (2006) [LBNL-62391].
  111. A. Zunger, A. Canning, L.W. Wang, et. al. "Predicting the electronic properties of 3D million atom semiconductor nanostructures", J. Physics 46, 292 (2006).
  112. P. A. Graf, K. Kim, W.B. Jones, L.W. Wang, "Surface passivation optimization using DIRECT", J. Comp. Phys. 224, 824 (2007) [LBNL-60846].
  113. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "Quantum Mechanical Effects in Nanometer Field Effect Transistors", Appl. Phys. Lett. 90, 143108 (2007)  [LBNL-60851].
  114. Z. Zhao, L.W. Wang, F. Wu, "Wavefunction localizations in bulged CdSe nanowires", J. Theor. Comp. NanoSci. 4, 247 (2007) [LBNL-60841].
  115. C. Yang, L.W. Wang, J. Meza, "A trust region direct constrained minimization algorithm for the Kohn-Sham equation", SIAM J. Sci. Comp. 29, 1854 (2007) [LBNL-59841].
  116. C. Voemel, J. Dongarra, O. Marques, S. Tomov, L.W. Wang, "The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot", J. Comp. Phys. 223, 774 (2007)  [LBNL-60147].
  117. L.W. Wang, X. Cartoixa, "Motif-based polarization model: Calculations of the dielectric function and polarization in large nanostructures", Phys. Rev. B 75, 205334 (2007) [LBNL--63027].
  118. Z. Yang, L.W. Wang, A. Mascarenhas, "Quantum coaxial cables for solar energy harvesting", Nano Lett. 7, 1264 (2007) [LBNL-63026].
  119. L. Fang, J.Y. Park, Y. Cui, P. Alivisatos, J. Schrier, B. Lee, L.W. Wang, M. Salmeron, "Mechanical and electrical properties of CdTe tetrapods studied by atomic force microscopy", J. Phys. Chem. 127, 184704 (2007) [LBNL-62361].
  120. R. D. Robinson, B. Sadtler, D. Demchenko, C. K. Erdonmez, L.W. Wang, A. P. Alivisatos, "Spontaneous superlattice formation in nanorods through partial cation exchange", Science, 317, 355 (2007) [LBNL-62650].
  121. B. Lee, L.W. Wang, C. D. Sparatus, S. G. Louie, "Nonlocal exchange-correlation in screened exchange density functional methods", Phys. Rev. B 76, 245114 (2007) [LBNL-61337].
  122. J. Schrier, D. O. Demchenko, L.W. Wang, A.P. Alivisatos, "Optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures for solar cell applications" Nano Lett. 7, 2377 (2007) [LBNL-62616].
  123. D. O. Demchenko, L.W. Wang, "Localized electron states near a metal-semiconductor nanocontact", Nano Lett. 7, 3219 (2007) [LBNL-26209].
  124. Q. Zhao, P. A. Craf, W. B. Jones, A. Franceschetti, J. Li, L.W. Wang, K. Kim, "Shape dependence of band edge exciton fine structure in CdSe nanocrystals", Nano Lett. 7, 3274 (2007).
  125. F. Wang, H. Yu, J. Li, Q. Hang, D. Zemlyanov, P. C. Gibbons, L.W. Wang, D. B. Janes, W. E. Buhro, "Spectroscopic properties of colloidal indium phosphide quantum wires", J. Am. Chem. Soc. 129, 14327 (2007).
  126. C. Voemel, S.Z. Tomov, O.A. Marques, A. Canning, L.W. Wang, J.J. Dongarra, "State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems", J. Comp. Phys. 227, 7113 (2008) [LBNL-60147]
  127. A. Canning, A. Chaudhry, L.W. Wang, R. Boutchko, S.E. Derenzo, and M.J. Weber, "Electronic structure studies and predictions for new Ce-doped gamma detector materials", IEEE Nuclear Science, Sump. Hawaii, Conf. Record, p2466 (2007).
  128. B. Lee, A. Canning, L.W. Wang, "Effects of d-electrons in pseudopotential screened-exchange density functional calculations", J. Appl. Phys. 103, 113713 (2008).
  129. J. Schrier, B. Lee, L.W. Wang, "Mechanical and electronic structure properties of compressed CdSe tetrapod nanocrystals", J. Nanosci. Nanotech. 8, 1994 (2008) [LBNL-62312].
  130. L.W. Wang, Z. Zhao, J. Meza, "A linear scaling three dimensional fragment method for large scale electronic structure calculations", Phys. Rev. B 77, 165113 (2008) [LBNL-63252].
  131. D.O. Demchenko, R.D. Robinson, B. Sadtler, C.K. Erdonmez, A.P. Alivisatos, L.W. Wang, "Formation mechanism and properties of CdS/Ag2S nanorod superlattices", ACS Nano. 2, 627 (2008).
  132. Z. Zhao, J. Meza, L.W. Wang, "A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations", J. Phys.: Conds. Matt. 20, 294203 (2008).
  133. N. Vulmirovic, L.W. Wang, "Charge patching method for electronic structure of organic systems", J. Chem. Phys. 128, 121102 (2008). [LBNL-102E].
  134. X.W. Jiang, H.X. Deng, S.S. Li, J.B. Xia, L.W. Wang, "A fully 3D atomistic quantum mechanical study on random dopant induced effects in 25nm MOSFETS", IEEE Trans. Elec. Dev. 55, 1720 (2008).
  135. H.X. Deng, X.W. Jiang, S.S. Li, J.B. Xia, L.W. Wang, "Multiple valley couplings in nanometer Si metal-oxide-semiconductor field effect transistors", J. Appl. Phys. 103, 124507 (2008).
  136. S.E. Derenzo, M.S. Boswell, E. Bourret-Courchesne, R. Boutchko, T.F. Budinger, A. Canning, S.M. Hanrahan, M. Janecek, Q. Peng, Y. Porter-Chapman, J.D. Powell, C.A. Ramsey, S.E. Taylor, L.W. Wang, M.J. Weber, D.S. Wilson, "Design and implementation of a facility for discovering new scintillator materials", IEEE Trans. Nucl. Sci. 55, 1458 (2008).
  137. J. Sun, L.W. Wang, W.E. Buhro, "Synthesis of cadmium telluride quantum wires and the similarity of their effective band gaps to those of equidiameter cadmium telluride quantum dots", J. Am. Chem, Soc. 130, 7997 (2008).
  138. J. Schrier, L.W. Wang, "Shape dependence of resonant energy tranfer between semiconductor nanocrystals", J. Phys. Chem. 11158 (2008).
  139. Y, Zhang, A. Mascarenhas, L.W. Wang, "Non-Bloch nature of alloy states in a conventional semiconductor alloy Ga_xIn_(1-x)P as an example", Phys. Rev. Lett. 101, 036403 (2008) .
  140. D.O. Demchenko, G.M. Sacha, M. Salmeron, L.W. Wang, "Interactions of oxygen and hydrogen on Pd(111) surface", Surf. Sci. 602, 2552 (2008) .
  141. J. Sun, W.E. Buhro, L.W. Wang, J. Schrier, "Electronic structure and spectroscopy of cadmium telluride quantum wires", Nano Lett. 8, 2913 (2008) .
  142. S. Dag, L.W. Wang, "Modelling of Nanoscale morphology of regioregular poly(3-hexylthiophene) on ZnO (10-10) surface", Nano Lett. 8, 4185 (2008).
  143. L.W. Wang, B. Lee, H. Shan, Z. Zhao, J. Meza, E. Strohmaier, D. Bailey, "Linear scaling 3D fragment method for large scale electronic structure calculations" Proc. 2008 ACM/IEEE Conf. Supercomp. (ACM Gordon Bell), Artcle 65 (2008).
  144. L.W. Wang, "Large scale ab initio nanostructure electronic structure calculations for energy applications" J. Phys: Conf. Series 125, 012059 (2008).
  145. Y. Zhang, A. Mascarenhas, L.W. Wang, "Interplay of alloying and ordering on the electronic structure of Ga_xIn_(1-x)P alloys", Phys. Rev. B 78, 235202 (2008).
  146. C. Yang, J. Meza, B. Lee, L.W. Wang, "A MATLAB toolbox for solving the Kohn-Sham equations", ACM Trans. on Math. Software 36, Article 10 (2009). [LBNL-63624].
  147. A. Garcia-Lekue, L.W. Wang, "Self-consistent non-equilibrium transport using planewaves" Comp. Mat. Sci. 45, 1016 (2009).
  148. L.W. Wang, "Ab initio calculation of shallow acceptor levels in Si", J. Appl. Phys. 105, 123712 (2009) .
  149. N. Vukmirovic, L.W. Wang, "Electronic structure of disordered conjugated polymers: polythiophenes" J. Phys. Chem. B 113, 409 (2009).
  150. B. Sadtler, D.O. Demchenko, H. Zheng, S.M. Hughes, M.G. Merkle, U. Dahmen, L.W. Wang, A.P. Alivisatos, "Selective facet reactivity during cation exchange in cadmium sulfide nanorods", J. Am. Chem. Soc. 131, 5285 (2009).
  151. F. Tao, S. Dag, L.W. Wang, Z. Liu, D.R. Butcher, M. Salmeron, G.A. Somorjai, "Restructuring of hex-Pt(100) under CO gas environments: formation of 2-D nanoclusters", Nano Lett. 9, 2167 (2009).
  152. L.W. Wang, "Computational challenges for nanostructure solar cells", Energy & Env. Sci. 2, 944 (2009).
  153. D. Alloyeau, B. Freitag, S. Dag, L.W. Wang, C. Kisielowski, "Atomic-resolution three dimensional imaging of germanium self-interstitials near a surface: Aberration-corrected transmission electron microscopy", Phys. Rev. B, 80, 014114 (2009).
  154. Y. Zhang, A. Mascarenhas, S.H. Wei, L.W. Wang, "Comparison of atomistic simulations and statistical theories for variable degree of long-range order in semiconductor alloys", Phys. Rev. B, 80, 045206 (2009).
  155. L.W. Wang, "Electronic structure calculations: divide and conquer for tractable computations", SciDAC review, number 14, Fall, page 22 (2009).
  156. N. Vukmirovic, L.W. Wang, "Chare carrier motion in disordered conjugated polymers: a multiscale ab-initio study", Nano Lett. 9, 3996 (2009).
  157. M.T. Sheldon, P.E. Trudeau, T. Mokari, L.W. Wang, A.P. Alivisatos, "Enhanced semiconductor nanocrystal conductance via solution grown contacts", Nano Lett. 9, 3676 (2009).
  158. X.W. Jiang, H.X. Deng, S.S. Li, J.W. Luo, L.W. Wang, "Quantum mechanical simulation of nanosized metal-oxide-semiconductor field effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods", J. Appl. Phys. 106, 084510 (2009).
  159. Z. Zhao, J.C. Meza, B. Lee, H. Shan, E. Strohmaier, D.H. Bailey, L.W. Wang, "Large scale electronic structure calculations", J. Phys: Conf. Series, 180, 012079 (2009). 
  160. A. Canning, J. Shalf, L.W. Wang, H. Wasserman, M. Gajbe, "A comparison of different communication structures for scalable parallel three dimensional FFTs in first principle codes", Proceed. Parco09, Lyon France (2009).
  161. S. Dag, L.W. Wang, "Packing structure of Poly(3-hexylthiophene) crystal: ab initio and molecular dynamics studies", J. Phys. Chem. B, 114, 5997 (2010).
  162. M.G. Vargniory, C. Yang, A. Garcia-Lekue, L.W. Wang, "Calculation of complex band structure for plane-wave nonlocal pseudopotential Hamiltonian", Comp. Mater. Sci. 48, 544 (2010).
  163. S.Z. Wang, L.W. Wang, "Atomic and electronic structures of GaN:ZnO Alloys", Phys. Rev. Lett. 104, 065501 (2010).
  164. Y. Luo and L.W. Wang, "Electronic structures of CdSe/CdS core shell nanorods", ACS Nano. 4, 91 (2010).
  165. B. Lee, L.W. Wang, "Electronic structure of ZnTe:O and its usability for intermediate band solar cell", Appl. Phys. Lett. Appl. Phys. Lett. 96, 071903 (2010). 
  166. I.R. Franchini, G. Bertoni, A. Falqui. C. Giannini, L.W. Wang, L. Manna, "Colloidal PbTe-Au nanocrystal heterostructures", J. Mat. Chem. 20, 1357 (2010).
  167. F. Tao, S. Dag, L.W. Wang, Z. Liu, D.R. Butcher, H. Bluhm, M. Salmeron, G.A. Somorjai, "Break-up of stepped Pt catalyst surfaces by high CO coverage", Science 327, 850 (2010).
  168. L.W. Wang, "Novel computational methods for nanostructure electronic structure calculations", Ann. Rev. Phys. Chem. 61, 19, (2010).
  169. N. Vukmirovic, L.W. Wang, "Quantum Dots: Theory", Book Chapter (in press).
  170. N. Vukmirovic, L.W. Wang,  "Carrier heating in disordered conjugated polymers in electric field", Phys. Rev. B 81, 035210 (2010).
  171. D.H. Bailey, L.W. Wang, Z. Zhao, J. Meza, E. Strohmaier, B. Lee, "Tuning an electronic structure code". Book Chapter, in "Performance Science", Ed. D.H. Bailey, R. Lucas, 2010.
  172. I. Yamazaki, Z. Bai, H. Simon, L.W. Wang, K. Wu, "Adaptive projection subspace dimension for the thick-restart Lanczos method", Trans. Math. Soft. Vol.37, Number 3 (2010). 
  173. A. Garcia-Lekue, L.W. Wang, "Plane-wave-based electron tunneling through Au nanojunctions", Phys. Rev. B 82, 035410 (2010).
  174. L.W. Wang, "On the relationship between random phase approximation and the GW calculations", Phys. Rev. B 82, 115111 (2010).
  175. S. Dag, L.W. Wang, "Atomic and electronic structures of nano and amorphous CdS/Pt interfaces", Phys. Rev. B 82, 241303(R)  (2010).
  176. H.X. Deng, J. Li, S.S. Li, H. Peng, J.B. Xia, L.W. Wang, S.H. Wei, "Band crossing in isovalent semiconductor alloys with large size mismatch: First principles calculations of the electronic structure of Bi and N incorporated GaAs", Phys. Rev. B 82, 193204 (2010). 
  177. M. G. Vergniory, J. M. Granadino, A. Garcia-Lekue, L.W. Wang, "Molecular conductivity switching of two benzene rings under electric field", App. Phys. Lett. 97, 262114 (2010).
  178. H.X. Deng, J. Li, S.S. Li, H. Peng, J.B. Xia, L.W. Wang, S.H. Wei, "Band crossing in isovalent semiconductor alloys with large size mismatch: First principle calculations of the electronic structure of Bi and N incorporated GaAs", 82, 193204 (2010). 
  179. D.H. Bailey, L.W. Wang, Z. Zhao, J. Meza, E. Strohmaier, B. Lee, "Tuning an electronic structure code", a chapter in "Performance Tuning of Scientific Applications", Editors: D.H. Bailey, R. Lucas, S. William (Chapman & Hall, CRC Computational Science Series, 2010). 
  180. N. Vukmirovic, L.W. Wang, "Carrier hopping in disordered semiconducting polymers: How accurate is the Miller-Abrahams model?", App. Phys. Lett. 97, 043305 (2010).
  181. X.W. Jiang, S.S. Li, J.B. Xia, L.W. Wang, "Quantum mechanical simulation of electron transport in nanostructured devices by efficient self-consistent pseudopotential calculation", J. Appl. Phys. 109, 054503 (2011).
  182. N. Vukmirovic, L.W. Wang, "The density of states and wave function localization in disordered conjugated polymers: a large scale computational study", J. Phys. Chem. B 115, 1792 (2011).
  183. N. Vukmirovic, L.W. Wang, "Overlapping fragments method for electronic structure calculations of large systems", J. Chem. Phys. 134, 094119 (2011).
  184. S. Dag, S.Z. Wang, L.W. Wang, "Large surface dipole moment in ZnO nanorods", Nano Lett. 11, 2348 (2011).
  185. S. Xun, X. Song, H. Zheng, V.S. Battaglia, G. Liu, N. Vukmirovic, L.W. Wang, P. Olalde-Velasco, W.L. Yang, "Polymers with tailored electronic structure for ultra-high performance lithium battery electrodes" Advance Mat. 23, 4679 (2011).
  186. B. L.M. Hendriksen, F. Martin, Y. Qi, C. Mauldin, N. Vukmirovic, A. J. Katan, V. Altoe, S. Aloni, J.M.J. Frechet, L.W. Wang, M. Salmeron, "Electrical transport properties of oligothiophene based molecular films studied by current sensing atomic force microscopy", Nano Lett. 11, 4107 (2011).
  187. S.Z. Wang, L.W. Wang, "Charge flow model for atomic structures of nonisovalent alloys", Phys. Rev. B 83, 115208 (2011).
  188. S.Z. Wang, L.W. Wang, "Exciton dissociation in CdSe/CdTe heterostructure nanorods", J. Phys. Chem. Lett. 2, 1 (2011).
  189. Y. Zhang, L.W. Wang, "Insights into the global electronic structure of semiconductor alloys through direct large scale computations for III-V alloys GaxIn1-xP", Phys. Rev. B  83, 165208 (2011).
  190. H. Zheng, J. Baker, T. Miller, B. Sadtler, A. Lindenberg, L.W. Wang, C. Kisielowski, A.P. Alivisatos, "Observation of transient structural transformation dynamics in a single Cu2S nanorod by TEM", Science 333, 206 (2011).
  191. J.M. Granadino-Roldan, N. Vukmirovic, M. Fernandez-Gomez, L.W. Wang, "The role of disorder on the electronic structure of conjugated polymers: the case of poly-2,5-bis(phenylethyny)-1,3,4-thiadiazole", Phys. Chem. Chem. Phys. 13, 14500 (2011).
  192. I-H. Chu, M. Radulaski, N. Vukmirovic, H.-P. Cheng, L.W. Wang, "Charge transport in a quantum dot supercrystal", J. Phys. Chem. C 115, 21409 (2011).
  193. L. Wang, W. Jia, X. Chi, Y. Wu, W. Gao, L.W. Wang, "Large scale plane wave pseudopotential density functional theory calculations on GPU cluster" SC11 Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (ACM, New York, NY, 2011). 
  194. S. Chen, L.W. Wang, "Intrinsic defects and electronic conductivity of TaON: First principles insights", Appl. Phys. Lett. 99, 222103 (2011).
  195. C. Li, J. Li, F. Wu, S.S. Li, J.B. Xia, L.W. Wang, "High capacity hydrogen storae in Ca decorated graphyne: A first principles study", J. Phys. Chem. C, 115, 23221 (2011).
  196. X.W. Jiang, S.S. Li, L.W. Wang, "A comparative study for quantum transport calculations for nanosized field-effect transistors", Solid State Electron 68, 56 (2012).
  197. L.W. Wang, "High chalcocite Cu2S: A solid-liquid hybrid phase", Phys. Rev. Lett 108, 085703 (2012).
  198. S. Chen, L.W. Wang, "Thermodynamic oxidation and reduction potentials of photocatalytic semiconductors in aqueous solution", Chem. Mater. 24, 3659 (2012).
  199. A. Diamond, L. Corbellini, K.R. Balasubramaniam, S. Chen, S. Wang, T. Matthews, L.W. Wang, R. Ramesh, J.W. Ager, "Copper-alloyed ZnS as a p-type transparent conductinm" material", Phys. Status Solidi, 209, 2101 (2012).
  200. L.R. Baker, G. Kennedy, M. Van Spronsen, A. Hervier, X. Cai, S. Chen. L.W. Wang, G.A. Somorjai, "Furfuraldehyde hydrogeneraton on titanium oxide-supported platinum nanoparticles studied by sum frequency generation vibrational spectroscopy: acid-base catalysis explains the molecular origin of strong metal-support interactions" J. Amer. Chem. Soc. 134, 14208 (2012).
  201. L. Shi, L.W. Wang, "Ab initio calculations of deep level carrier nonradiative recombination rates in bulk semiconductors", Phys. Rev. Lett. 109, 245501 (2012).
  202. S. Chen, L.W. Wang, A. Walsh, X.G. Gong, S.-H. Wei, "Abundance of Cu_Zn+Sn_Zn and 2Cu_Zn+Sn_Zn defect clusters in kesterite solar cells", Appl. Phys. Lett. 101, 223901 (2012).
  203. H. Zheng, U. Mirsaidov, L.W. Wang, P. Matsudaira, "Electron beam manipulation of nanoparticles", Nano. Lett. 12, 5644 (2012).
  204. W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi, W. Gao, L.W. Wang, "The analysis of a plane wave pseudopotential density functional theory code on a GPU machine", Comp. Phys. Comm. 184, 9 (2013)
  205. F.-J. Fan, L. Wu, M. Gong, G. Liu, Y.-X. Wang, S.-H. Yu. S. Chen. L.W. Wang, X.-G. Gong, "Composition and band-gap tunable synthesis of wurtzite-derived Cu2ZnSn(S1-xSex)4 nanocrystals: theoretical and experimental insigts", ACS Nano, 7, 1454 (2013).
  206. W. Wang, S. Chen, P.X. Yang, C.G. Duan, L.W. Wang, "Si:WO3 heterostructure for Z-scheme water splitting: an ab initio study" J. Mat. Chem. A 1, 1078 (2013).
  207. Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "PDECO: Parallel differential Evolution for Clusters", J. Comp. Chem. 34, 1046 (2013).
  208. G. Zhang, A. Canning, N. Gronbech-Jensen, S. Derenzo, L.W. Wang, "Shallow impurity level calculations in semiconductors using ab initio method", Phys. Rev. Lett 110, 166404 (2013).
  209. Y. Ke, F. Libisch, J. Xia, L.W. Wang, E. A. Carter, "Angular Momentum Dependent Orbital Free Density Functional Theory" Phys. Rev. Lett 111, 066402 (2013).
  210. X. Jiang, S.-S. Li, L.W. Wang, "A Small Box Fast Fourier Transformation Method for Fast Poisson Solutions in Large Systems" Comp. Phys. Comm. 184, 2693 (2013).
  211. C. Kisielowski, L.W. Wang, P. Specht, H. A. Calderon, B. Barton, B. Jiang, J. H. Kang, R. Cieslinski, "Real-time sub-angstrom imaging of reversible and irreversible conformations in Rhodium catalysts and graphene" Phys. Rev. B 88, 024305 (2013).
  212. W. Jia, J. Fu, Z. Cao, L. Wang, X. Chi, W. Gao, L.W. Wang, "Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines" J. Comp. Phys. 251, 102 (2013).
  213. A. Garcia-Lekue, D. Sanchez-Portal, A. Arnau, L.W. Wang, "Plane-Wave based electron tunneling through field emission resonance states" Phys. Rev. B 88, 155441 (2013).
  214. J. Ren, N. Vukmirovic, L.W. Wang, "Non adiabatic molecular dynamics simulation for carrier transport in a molecular monolayer" Phys. Rev. B 87, 205117 (2013)
  215. Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "Electron energy and angle distribution of GaAs photocathodes", J. Appl. Phys. 114, 033523 (2013).
  216. S.K. Mishra, D. Mazumdar, K. Tarafdar, L.W. Wang, S.D. Kevan, C. Sanchez-Hanke, A. Gupta, S. Roy, "Altered magnetism and new electronic length scales in magneto-electric La2/3Sr1/3MnO3-BiFeO3 heterointerface", New Journal of Phys. 15, 113042 (2013).
  217. S. Alayoglu, K. An, G. Melaet, S. Chen, F. Bernardi, L.W. Wang, A. Lindeman, N. Musselwhite, J. Guo, Z. Liu, M. Marcus, G. Somorjai, "Pt-mediated Reversible Reduction and Expansion of CeO2 in Pt Nanoparticle/mesoporous CeO2: In situ X-ray Spectroscopy and Diffraction Studies Under Redox (H2 and O2) Atmospheres" J. Phys. Chem. C, 117, 26608 (2013).
  218. M. Wu, X. Xiao, N. Vukmirovic, S. Xun, P. Das , X. Song, P. Olalde-Velasco, D. Wang, A. Weber, L.W. Wang, V. Battaglia, W. Yang, G. Liu, "Toward an Ideal Polymer Binder Design for High-Capacity Battery Anodes", J. Amer. Chem. Soc. 135, 12048 (2013).
  219. J. Kang, J. Li, S.-S. Li, J.-B. Xia, L.W. Wang, "Electronic structural Moire pattern effects on MoS2/MoSe2 2D heterostructures" Nano Lett. 13, 5485 (2013).
  220. C. Krisielowski, L.W. Wang, P. Specht, J.H. Kang, R. Cieslinski, "Probing the Onset of Functional Behavior by Exciting Reversible Atom Displacements Using Variable Voltage and Dose Rates", Microsc. Microanal. 19, 1210 (2013).
  221. M. Scheele, D. Hanifi, D. Zherebetskyy, S. Chourou, S. Axnanda, B. Rancatore, K. Thorkelsson, T. Xu, Z. Liu, L.W. Wang, Y. Liu, P. Alivisatos, "PbS Nanoparticles Capped with Tetrathiafulvalenetetracarboxylate - Utilizing Energy Level Alignment for Efficient Carrier Transport", ACS Nano 8, 2532 (2014).
  222. P. Narang, S. Chen. N.C. Coronel, S. Gul, J. Yano, L.W. Wang, N.S. Lewis, H.A. Atwater, "Band Gap Tunability in Zn(Sn,Ge)N2 semiconductor alloys", Adv. Mat. 26, 1235 (2014).
  223. S. Chen, P. Narang, H.A. Atwater, L.W. Wang, "Phase Stability and Defect Physics of Ternary ZnSnN2 Semiconductor: First Principles Insights", Adv. Mat. 26, 311 (2014).
  224. X.W. Jiang, J. Gong, N. Xu, S.S. Li, L.W. Wang, "Enhancement of band-to-band tunneling in mono-layer transition metal dichalcogenides two-dimensional materials by vacancy defects", Appl. Phys. Lett. 104, 023512 (2014).
  225. Z. Chen, X. Jiang, S. Dong, J. Li, S.S. Li, L.W. Wang, "Insight into the photoelectron angular dependent energy distribution of negative-elecron-affinity InP photocathodes", App. Phys. Lett. 104, 021120 (2014).
  226. E.B. Kandemir,B. Gonul, G.T. Barkema,K.M. Yu, W. Walukiewiez, L.W. Wang, "Modeling of the atomic structure and electronic properties of amorphous GaN_(1-x)As_x", Comp. Mat. Sci. 82, 100 (2014).
  227. S. Chen, L.W. Wang, "Double-hole induced O-O dimerization in transition metal oxides" Phys. Rev. B 89, 014109 (2014).
  228. Z. Wang, X.W. Jiang, S.S. Li, L.W. Wang, "An efficient atomistic quantum mechanical simulation on InAs band-to-band tunneling field-effect transistors", Appl. Phys. Lett. 104, 123504 (2014).
  229. I.H. Chen, J. Trinastic, L.W. Wang, H.P. Cheng, "Using light-switching molecules to modulate charge mobility in a quantum dot array", Phys. Rev. B 89, 115415 (2014).
  230. D. Zherebetskyy, L.W. Wang, "In-gap states in electronic structure of nonpolar surfaces of insulating metal oxides", Adv. Mat. Interf. (in press) (DOI: 10.1002/admi.201300131).
  231. K. Tarafder, Y. Surendranath, J.H. Olshansky, A.P. Alivisatos, L.W. Wang, "Hole transfer dynamics from a CdSe/CdS quantum rod to a tethered ferrocene derivative", J. Am. Chem. Soc. 136, 5121 (2014).
  232. D. Zherebetskyy, M. Scheele, Y. Zhang, N. Bronstein, C. Thompson, D. Britt, M. Salmeron, P. Alivisatos, L.W. Wang, "Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid", Science 344, 1380 (2014).
  233. H. Xin, S. Alayoglu, R. Tao, A. Genc, C.M. Wang, L. Kovarik, E.A. Stach, L.W. Wang, M. Salmeron, G. Somorjai, H. Zheng, "Revealing the atomic restructuring of Pt-Co nanoparticles", Nano Lett. 14, 3203 (2014).
  234. S. Wang, B. Kavaipatti, S.-J. Kim, X. Pan, R. Ramesh, J.W. Ager III, L.W. Wang, "Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces", Appl. Phys. Lett. 104, 211605 (2014).
  235. H.-G. Liao, D. Zherebetskyy, H. Xin, C. Czarnik, P. Ercius, H. Elmlund, M. Pan, L.W. Wang, H. Zheng, "Facet development during platinum nanocube growth", Science 345, 6199 (2014).
  236. H. Wang, A. Sapi, C. Thompson, F. Liu, D. Zherebetskyy, J. Krier, L. Carl, X. Cai, L.W. Wang, G. Somorjai, "Dramatically different kinetics and mechanism at solid/liquid and solid/gas interfaces for catalytic isopropanol oxidation over size-controlled plantinum nanoparticles", J. Am. Chem. Soc. 136, 10515 (2014).
  237. B. He, D. Zherebetskyy, A.H. Pun, L.M. Klivansky, A. McGough, C. Zhu, L.W. Wang, Y. Liu, "New form of an old natural dye: bay-annulated indigo (BAI) as an excellent electron accepting unit for high performance organic semiconductors, J. Am. Chem. Soc. 136, 15093 (2014).
  238. L.W. Wang, "Divide and conquer quantum mechanical material simulations with exascale supercomputers", Nat. Sci. Rev. 1, 604 (2014).
  239. J. Ma, L.W. Wang, "The role of the isolated 6s states in BiVO4: electronic and atomic structures", Appl. Phys. Lett. 105, 172102, (2014)
  240. Z. Chen, J. Li, S. Li, L.W. Wang, "Approximate Hessian for accelerating ab initio structure relaxation by force fitting", Phys. Rev. B 89, 144119 (2014).
  241. J. Ma, L.W. Wang, "Nanoscale charge localization induced by random orientations of organic molecules in CH3NH3PbI3 hybrid perovskite material" Nano Lett., 15, 248 (2015).
  242. H.H. Pham, L.W. Wang, "Oxygen vacancy and hole conduction in amorphous TiO2", Phys. Chem. Chem. Phys. 17, 541 (2015).
  243. Z. Wang, S.S. Li, L.W. Wang, "An efficient real-time time-dependent DFT method and its applications to ion-2D material collision", Phys. Rev. Lett. 114, 063004 (2015).
  244. C. Barrett, L.W. Wang, "A double charge model for classical force field simulations" Phys. Rev. B 91, 23507 (2015)
  245. L.W. Wang, "Full selfconsistent solution of the Dyson equation within GW approximation using a plane wave basis set" Phys. Rev. B, 91, 125135 (2015).
  246. H.H. Pham, L.W. Wang, "Electronic structures and current conductivities by B, C, N and F defects in amorphous titanium dioxide", Phys. Chem. Chem. Phys. 17, 11908 (2015).
  247. B. He, J. Dai, D. Zherebetskyy, T.L. Chen, B.A. Zhang, S.J. Teat, Q. Zhang, L.W. Wang, Y. Liu, "A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors", Chem. Sci. 6, 3180 (2015).
  248. Z. Gui, L.W. Wang, L. Bellaiche, "Electronic properties of electrical vortices in ferroelectric nanocomposites from large-scale ab-initio computations", Nano Lett. 15, 3224 (2015).
  249. L. Shi, K. Xu, L.W. Wang, "A comparative study of ab initio nonradiative recombination rate calculations under different formalisms", Phys. Rev. B 91 205315 (2015).
  250. Y. Zhang, D. Zherebetskyy, N. Bronstein, S. Barja, L. Lichtenstein, D. Schuppisser, L.W. Wang, A.P. Alivisatos, M. Salmeron, "Charge percolation pathways guided by defects in quantum dot solids", Nano Lett. 15, 3249 (2015) .
  251. A. Garcia-Lekue, M.G. Vergniory, X.W. Jiang, L.W. Wang, "Ab initio quantum transport calculations using plane waves", Progess in Surface Science 90, 292 (2015).
  252. A. Loiudice, J. Ma, W.S. Drisdell, T.M. Mattox, T. Thao, J.K. Cooper, C. Giannini, J. Yano, L.W. Wang, I.D. Sharp, R. Buonsanti, "Band gap tunnability in Sb-alloyed BiVO4 quaternary oxides as visible-light absorbers for solar fuel applications" Adv. Mat. 27, 6733 (2015)
  253. L. Chen, J. Yang, S. Klaus, L. Lee, R. Woods-Robinson, J. Ma, Y. Lum, J. Cooper, F. Toma, L.W. Wang, I. Sharp, A. Bell, J. Ager, "P-type transparent conducting oxide n-type semiconductor heterojunctions for efficient and stable solar water oxidation" J. Amer. Chem. Soc. 137, 9595 (2015).
  254. J. Wang, Y. Zhang, L.W. Wang, "Systematic approach for simultaneously correcting the band-gap and p-d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation", Phys. Rev. B 92, 045211 (2015).
  255. L. Dou, A.B. Wong, Y. Yu, M. Lai, N. Kernienko, S.W. Eaton, A. Fu, C.G. Bischak, J. Ma, T. Ding, N. So. Ginsberg, L.W. Wang, A.P. Alivisatos, P. Yang, "Atomically thin two-dimensional organic-inorganic hybrid perovskites", Science 349, 6255 (2015).
  256. J. Zheng, Y. Hou, Y. Duan, X. Song, Y. Wei, T. Liu, J. Hu, H. Guo, Z. Zhou, L. Liu, Z. Chang, X. Wang, D. Zherebetskyy, Y. Fang, Y. Li, K. Xu, L.W. Wang, Y. Wu, F. Pan, "Janus solid-liquid interface enabling ultra-high charging and discharging rate for advanced lithium-ion batteries", Nano Lett. 15, 6102 (2015).
  257. X.W. Jiang, J.W. Luo, S.S. Li, L.W. Wang, "How good is Mono-layer transition-metal dischalcogenide tunnel field-effect transitors in sub-10 nm? -- an ab initio simulation study", IEDM, 2015
  258. H.H. Pham, L.W. Wang, "DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS", Phys. Chem. Chem. Phys. 17, 26270 (2015).
  259. J. Ma, L.W. Wang, "Interplay between plasmon and single-particle excitations in a metal nanocluster", Nature Comm. 6, 10107 (2015) (DOI:10.1038/ncomms10107).
  260. D. Zherebetskyy, Y. Zhang, M. Salmerson, L.W. Wang, "Tolerance of intrinsic defects in PbS quantum dots", J. Phys. Chem. Lett. 6, 4711 (2015) .
  261. Y. Zhang, D. Zherebetskyy, N.D. Bronstein, S. Barja, L. Lichtenstein, A.P. Alivisatos, L.W. Wang, M. Salmeron, "Molecular oxugen induced in-gap states in PbS quantum dots", ACS Nano. 9, 10445 (2015).
  262. A. Andre, D. Zherebetskyy, D. Haifi, B. He, M.S. Khoshkhoo, M. Jankowski, T. Chassee, L.W. Wang, F. Schreiber, A. Salleo, Y. Liu, M. Scheele, "Toward conductive mesoscrystalline assemblies: PbS nanocrystals cross-linked with tetrathiafulavalene Dicarboxylate", Chem. Mater. 27, 8105 (2015).
  263. J.H. Yang, L. Shi, L.W. Wang, S.H. Wei, "Non-radiative carrier recombination enhanced by two-level process: a first-principle study", Scientific Report, 6, 21712 (2016).
  264. B. Eren, D. Zherebetskyy, L.L. Patera, C.H. Wu, L.W. Wang, G.A. Somorjai, M. Salmeron, "Activation of Cu(111) surface by decomposition into nanoclusters driven by CO absorption", Science 351, 475 (2016).
  265. C. Barrett, L.W. Wang, "A systematic fitting procedure for accurate force field models to reproduce ab initio phonon spectra of nanostructures". Comp. Phys. Comm. 200, 27 (2016).
  266. S.W. Eaton, M. Lai, N. Gibson, A.B. Wong, L. Dou, J. Ma, L.W. Wang, S.R. Leone, P. Yang, "Lasing in robust cesium lead halide perovskite nanowires", PNAS, 113, 1993 (2016).
  267. B. He, D. Zherebetskyy, H. Wang, M.A. Kolaczkowski, L.M. Klivansky, T. Tan, L.W. Wang, Y. Liu, "Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugated approach", Chem. Sci. 7, 3857 (2016).
  268. J. Ma, L.W. Wang, "Using Wannier functions to improve solid band gap predictions in density functional theory", Sci. Report, 6, 24924 (2016).
  269. B. Eren, D. Zherebetskyy, Y. Hao, L.L. Patera, L.W. Wang, G.A. Somorjai, M. Salmeron, "One-dimensional nanoclustering of the Cu(100) surface under CO gas in the mbar pressure range", Surf. Sci. 651, 210 (2016).
  270. J. Kang, L.W. Wang, "Robust band gap of TiS3 nanofilms", Phys. Chem. Chem. Phys. 18, 14805 (2016).
  271. M. Chen, X.-W. Jiang, H. Zhuang, L.W. Wang, E.A. Carter, "Petascale orbital-free density functional theory enabled by small-box algorithms", J. Chem. Theory Comput. 12, 2950 (2016).
  272. B. Zhang, J. Zheng, X. Li, Y. Fang, L.W. Wang, Y. Lin, F. Pan, "Tuning band alignment by CdS layers using a SILAR method to enhance TiO2/CdS/CdSe quantum-dot solar cell performance", Chem. Commun. 52, 5706 (2016).
  273. Z. Mei, B. Zhang, J. Zheng, S. Yuan, Z. Zhuo, X. Meng, Z. Chen, K. Amine, W. Yang, L.W. Wang, W. Wang, S. Wang, Q. Gong, J. Li, F.S. Liu, F. Pan, "Tuning Cu dopant of Zn0.5Cd0.5S nanocrystals enables high-performance photocatalytic H2 evolution from water splitting under visible-light irradiation", Nano Energy 26, 405 (2016).
  274. J. Ma, Z.F. Liu, J.B. Neaton, L.W. Wang, "The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method", Appl. Phys. Lett. 108, 262104 (2016).
  275. H. Wei, J.W. Luo. S.S. Li, L.W. Wang, "Revealing the origin of fast electron transfer in TiO2-based Dye-sensitized solar cells", J. Am. Chem. Soc. 138, 8165 (2016).
  276. W. Jia, X. Chi, L.W. Wang, "GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations", Comp. Phys. Comm. 211,8 (2016)
  277. H.H. Pham, M.-J. Chen, H. Frei, L.W. Wang, "Surface proton hopping and fast-kinetics pathway of water oxidation on Co3O4 (001) surface", ACS Catal. 6, 5610 (2016).
  278. S.N. Raja, D. Zherebetskyy, S. Wu, P. Ercius, A. Powers, A.C.K. Olson, D.X. Du, L. Lin, S. Covindjee, L.W. Wang, T. Xu, A.Pl Alivisatos, R.O. Richie, "Mechanism of local stress sensing in multifunctional polymer films using flurescent tetrapod nanocrystls", Nano Lett. 16, 5060 (2016).
  279. B. Li, L. Huang, G. Zhao, Z. Wei, H. Dong, W. Hu, L.W. Wang, J. Li, "Large-size 2D beta-Cu2S nanosheets with giant phase transition temperature lowering (120 K) synthesized by a novel method of super-cooling chemical vapor deposition, Adv. Mat. 28, 8271 (2016)
  280. H. Cao, Z. Yu, P. Lu, L.W. Wang, "Fully converged plane-wave-based self-consistent GW calculations of periodic solids", Phys. Rev. B 95, 035139 (2017)
  281. J. Kang, L.W. Wang, "High Defect Tolerance in Lead Halide Perovskite CdPbBr3", J. Phys. Chem. Lett. 8, 489 (2017).
  282. G. Bi, J. Kang, L.W. Wang, "High velocity proton collision with liquid lithium: a time dependent density functional theory study", Phys. Chem. Chem. Phys. 19, 9053 (2017).
  283. Z. Chen, J. Li, S.S. Li, L.W. Wang, "Glass-like energy and property landscape of Pt nanoclusters", Nano. Res. (2017). doi:10.1007/s12274-017-1475-9
  284. X. Liu, B. He, C. Anderson, J. Kang, T. Chen, J. Chen, S. Feng, L. Zhang, M. Kolaczkowski, S. Teat, M. Brady, C. Zhu, L.W. Wang, J. Chen, Y. Liu, "para-Azaquinodimethane: a Compact Quinodimethane Variant as an Ambient Stable Building Block for High Performance Low Band Gap Polymers", J. Amer. Chem. Soc. (accepted) (2017).
  285. J. Ma, L.W. Wang, "The Nature of Electron Mobility in Hybrid Perovskite CH3NH3PbI3", Nano. Lett. (2017), DOI:10.1021/acs.nanolett.7b00832.
  286. Z. Chen, W. Jia, X. Jiang, S.S. Li, L.W. Wang, "SGO: a fast engine for ab initio atomic structure global optimization by differential evolution", Comp. Phys. Comm. (2017), https://DOI.Org/10.1016/j.cpc.2017.05.005.
  287. M. Weng, S. Li, J. Ma, J. Zheng, F. Fan, L.W. Wang, "Wannier Koopman method calculations of the band gaps of alkali halides", (submitted)
  288. J. Kang, L.W. Wang, "First-principles Green-Kubo method for thermal conductivity calculation", Phys. Rev. B (accepted)
  289. P. CI, Y. Chen, J. Kang, R. Suzuki, H.S. Choe, J. Suh, C. Ko, T. Park, K. Shen, Y. Iwasa, S. Tongay, J. W. Ager III, L.W. Wang, J. Wu, "Quantifying van der Waals interactions in layered transition metal dechalcogenides from pressure-enhanced valence band splitting", Nano Lett. (accepted).
  290. M.J. Jurow, T. Lampe, E. Penzo, J. Kang, M. A. Koc, T. Zechel, Z. Nett, M. Brady, L.W. Wang, A.P. Alivisatos, S. Cabrini, W. Brutting, Y. Liu, "Tunable Anisotropic Photon Emission from Self Organized CsPbBr3 Perovskite Nanocrystals", Nano Lett (accepted).
  291. J. Kang, L.W. Wang, "Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite", (submitted)
  292. Z.Q. Fan, X.W. Jiang, J. Luo, L.Y. Jiao, R. Huang, S.S. Li, L.W. Wang, "Schottky-Barrier FETs based on in-Plane 1T/2H Heterojunctions of Transition-Metal Dichalcogenides", (submitted)
  293. Z. Cheng, Z.H. Chen, Z.Q. Liu, M.E. Holtz, C.J. Li, X. R. Wang, W.M. Lu, M. Motapothula, L.S. Fan, J.A. Turcaud, L.R. Dedon, C. Frederick, R.J. Xu, R. Gao, A.T. N'Diaye, F. Arenholz, J.A. Mundy, T. Venkatesan, D.A. Muller, L.W. Wang, J. Liu, L.W. Martin, "Electronic Accumulation and Emergent Magnetism in LaMnO3/SrTiO3 Heterostructures", (submitted)
  294. D. Zherebetskyy, L.W. Wang, "Surface Chemistry of Pb-Chalcogenide Quantum Dots - Atomistic Level Theoretical Insight", (submitted)
  295. Z. Chen, J. Li, S.S. Li, L.W. Wang, "A curved line minimization method for atomic structure relaxation" (submitted)
  296. J. Gong, X.W. Jiang, L.W. Wang, "Analysis of band-to-band tunneling in InAs from first principle calculations" (submitted).
  297. P. Spech, J.H. Kang, K. Tarafder, R. Cieslinski, D. Barton, B. Barton, A. Carlsson, L.W. Wang, C. Kisielowski,"A tungsten promoted size regulation mechanism of a rhodium catalyst in real-time at atomic resolution", (submitted).
  298. M. Lucas, D. Zherebetskyy, L.W. Wang, P. Alivisatos, "Ab-initio identification of dopants for zinc sulfide intermediate band photovoltaic absorbers", (submitted).

Technical Reports

  1. L.W. Wang, "Ab Initio van der Waals Potentials for Intermolecular Interactions", in "Proceedings of the Potential Energy Functions Consortium Annual Meeting", (MSI Inc., Philadelphia, June, 1996).
  2. L.W. Wang, "First and Second Order Charge Flux Effects on Atomic Charge, Molecular Structures and Vibrational Frequencies", in "Proceedings of the Potential Energy Functions Consortium Annual Meeting", (MSI Inc., Philadelphia, June, 1996).
  3. L.W. Wang, "A survey of codes and algorithms used in NERSC material science allocations", LBNL technical report, LBNL-61051 (2005).
  4. L.W. Wang, Z. Zhao, J. Meza, "Linear scaling 3D fragment method for large-scale electronic structure calculations", LBNL technical report, LBNL-61691 (2006).
  5. L.W. Wang, "A survey of codes and algorithms used in NERSC chemical science allocations", LBNL technical report, LBNL-59066 (2006).
  6. L.W. Wang, "A bried comparison between grid-based real-space algorithms and spectral algorithms for electronic structure calculations", LBNL technical report, LBNL-63794 (2006).
  7. L.W. Wang, "How to rank the top500 list?", LBNL technical report (2008).
  8. L.W. Wang, "A special purpose computer for ab initio molecular dynamic simulations", LBNL technical report (2008).
     Computational Material Science and Nano Science
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