Self-interaction correction to density-functional approximations for many-electron systems

Cited by (1,005)

Items 201–300 of 1,005

1. First-principles calculation of the magnetocrystalline anisotropy energy of iron, cobalt, and nickel
   G. H. O. Daalderop, Paul J. Kelly, Martin F. H. Schuurmans · 1990 · Physical review. B, Condensed matter
2. Tight-binding models and density-functional theory
   W. M. C. Foulkes, Roger Haydock · 1989 · Physical review. B, Condensed matter
3. Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs
   Stefan Kurth, John P. Perdew, Peter Blaha · 1999 · International Journal of Quantum Chemistry
4. Lone pair electrons minimize lattice thermal conductivity
   Michele D. Nielsen, Vidvuds Ozoliņš, Joseph P. Heremans · 2012 · Energy & Environmental Science
5. Resonant bonding leads to low lattice thermal conductivity
   Lee, Sangyeop, Esfarjani, Keivan, Luo, Tengfei, Zhou, Jiawei, Tian, Zhiting, Chen, Gang · 2014 · Nature Communications
6. X-ray absorption and dichroism of transition metals and their compounds
   Frank M. F. de Groot · 1994 · Journal of Electron Spectroscopy and Related Phenomena
7. VO 2 : Peierls or Mott-Hubbard? A view from band theory
   Renata M. M. Wentzcovitch, Werner Schulz, Philip B. Allen · 1994 · Physical Review Letters
8. Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model
   Andriy Kovalenko, Fumio Hirata · 1999 · The Journal of Chemical Physics
9. Quasiparticle Calculations in Solids
   Wilfried G. Aulbur, Lars Jönsson, John W. Wilkins · 2000 · Solid state physics
10. Chemical trends of defect formation and doping limit in II-VI semiconductors: The case of CdTe
    Su‐Huai Wei, Shengbai Zhang · 2002 · Physical review. B, Condensed matter
11. Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations
    Terumasa Tadano, Yoshihiro Gohda, Shinji Tsuneyuki · 2014 · Journal of Physics Condensed Matter
12. Assembling crystals from clusters
    S. N. Khanna, Puru Jena · 1992 · Physical Review Letters
13. Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
    Stephan Lany, Alex Zunger · 2005 · Physical Review B
14. Tests of functionals for systems with fractional electron number
    Oleg A. Vydrov, Gustavo E. Scuseria, John P. Perdew · 2007 · The Journal of Chemical Physics
15. Theoretical Insights into Heterogeneous (Photo)electrochemical CO₂Reduction
    Xu, Shenzhen, Carter, Emily A. · 2019 · Chemical Reviews
16. Transition-metal oxides in the self-interaction–corrected density-functional formalism
    A. Svane, O. Gunnarsson · 1990 · Physical Review Letters
17. Ab initiotheory of the lattice thermal conductivity in diamond
    A. Ward, David Broido, Derek A. Stewart, Gernot Deinzer · 2009 · Physical Review B
18. Thickness of graphene and single-wall carbon nanotubes
    Yong Gang Huang, Jian Chun Wu, Keh‐Chih Hwang · 2006 · Physical Review B
19. Thiols and Disulfides on the Au(111) Surface: The Headgroup−Gold Interaction
    Henrik J. Grönbeck, Alessandro Curioni, Wanda Andreoni · 2000 · Journal of the American Chemical Society
20. Electrical tuning of valley magnetic moment through symmetry control in bilayer MoS2
    Sanfeng Wu, Jason Ross, Gui‐Bin Liu, Grant Aivazian, Aaron M. Jones, Zaiyao Fei, Wenguang Zhu, Di Xiao, Wang Yao, David Henry Cobden et al. · 2013 · Nature Physics
21. Density functional theory of time-dependent phenomena
    Eberhard K. U. Gross, John F. Dobson, Martin Petersilka · 2005 · Springer eBooks
22. Density-functional study of the structure and stability of ZnO surfaces
    Bernd Meyer, Dominik Marx · 2003 · Physical review. B, Condensed matter
23. Structural and electronic properties of h -BN
    Lei Liu, Yuan Ping Feng, Zexiang Shen · 2003 · Physical review. B, Condensed matter
24. Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide
    Avinash P. Nayak, Swastibrata Bhattacharyya, Jie Zhu, Jin Liu, Xiang Xia Wu, Tribhuwan Pandey, Changqing Jin, Abhishek Kumar Singh, Deji Akinwande, Jung‐Fu Lin · 2014 · Nature Communications
25. elsepa—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules
    F. Salvat, Aleksander Jablonski, C. J. Powell · 2004 · Computer Physics Communications
26. Direct Imaging of Covalent Bond Structure in Single-Molecule Chemical Reactions
    Dimas G. de Oteyza, Patrick Gorman, Yen-Chia Chen, Sebastian Wickenburg, Alexander Riss, Duncan John Mowbray, Grisha Etkin, Zahra Pedramrazi, Hsin‐Zon Tsai, Ángel Rubio et al. · 2013 · Science
27. Constrained Density Functional Theory
    Benjamin Kaduk, Tim Kowalczyk, Troy Van Voorhis · 2011 · Chemical Reviews
28. Phase transition in MgSiO3 perovskite in the earth's lower mantle
    Taku Tsuchiya, Jun Tsuchiya, Koichiro Umemoto, Renata M. M. Wentzcovitch · 2004 · Earth and Planetary Science Letters
29. Predicted band-gap pressure coefficients of all diamond and zinc-blende semiconductors: Chemical trends
    Su‐Huai Wei, Alex Zunger · 1999 · Physical review. B, Condensed matter
30. Cubic or Orthorhombic? Revealing the Crystal Structure of Metastable Black-Phase CsPbI 3 by Theory and Experiment
    Rebecca J. Sutton, Marina Rucsandra Filip, Amir A. Haghighirad, Nobuya Sakai, Bernard Wenger, Feliciano Giustino, Henry James Snaith · 2018 · ACS Energy Letters
31. Analysis of separable potentials
    Gonze, Xavier, Stumpf, Roland, Scheffler, Matthias · 1991 · Physical Review B
32. ‘‘Ab initio’’ liquid water
    Kari E. Laasonen, Michiel Sprik, Michele Parrinello, Roberto Car · 1993 · The Journal of Chemical Physics
33. Introducing ONETEP : Linear-scaling density functional simulations on parallel computers
    Chris‐Kriton Skylaris, Peter D. Haynes, Arash A. Mostofi, Mike C. Payne · 2005 · The Journal of Chemical Physics
34. Nonlinear elastic behavior of two-dimensional molybdenum disulfide
    Ryan C. Cooper, Changgu Lee, Chris A. Marianetti, Xiaoding Wei, James Hone, Jeffrey W. Kysar · 2013 · Physical Review B
35. Recent progress on the electronic structure, defect, and doping properties of Ga2O3
    Jiaye Zhang, Jueli Shi, Dongchen Qi, Lang Chen, Kelvin H. L. Zhang · 2020 · APL Materials
36. Molecular dynamics without effective potentials via the Car-Parrinello approach
    Dahlia K. Remler, Paul Anthony Madden · 1990 · Molecular Physics
37. A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
    Yingkai Zhang, Weitao Yang · 1998 · The Journal of Chemical Physics
38. Ab initiocalculation of the macroscopic dielectric constant in silicon
    Stefano Baroni A, Raffaele Resta · 1986 · Physical review. B, Condensed matter
39. On Koopmans’ theorem in density functional theory
    Takao Tsuneda, Jong‐Won Song, Satoshi Suzuki, Kimihiko Hirao · 2010 · The Journal of Chemical Physics
40. Libxc: A library of exchange and correlation functionals for density functional theory
    Miguel A. L. Marques, Micael J. T. Oliveira, T. Burnus · 2012 · Computer Physics Communications
41. Ab initio pseudopotentials for Hg through Rn
    Wolfgang Küchle, Michael Dolg, Hermann Stoll, Heinz Preuss · 1991 · Molecular Physics
42. Theory of the crystal structures of selenium and tellurium: The effect of generalized-gradient corrections to the local-density approximation
    Georg Kresse, Jürgen Furthmüller, J. Häfner · 1994 · Physical review. B, Condensed matter
43. The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
    Filipp Furche, John P. Perdew · 2006 · The Journal of Chemical Physics
44. Trends of the surface relaxations, surface energies, and work functions of the 4dtransition metals
    M. Methfessel, D. Hennig, Matthias Scheffler · 1992 · Physical review. B, Condensed matter
45. Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
    John P. Perdew, Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria · 2004 · The Journal of Chemical Physics
46. Overcoming the doping bottleneck in semiconductors
    Su‐Huai Wei · 2004 · Computational Materials Science
47. Registry-dependent interlayer potential for graphitic systems
    Aleksey N. Kolmogorov, Vincent H. Crespi · 2005 · Physical Review B
48. Ab initiostudy of ferroelectric domain walls in PbTiO3
    Bernd Meyer, David H. Vanderbilt · 2002 · Physical review. B, Condensed matter
49. Why does the B3LYP hybrid functional fail for metals?
    Joachim A. Paier, Martijn Marsman, Georg Kresse · 2007 · The Journal of Chemical Physics
50. Attosecond band-gap dynamics in silicon
    Schultze, Martin, Ramasesha, Krupa, Pemmaraju, C.D., Sato, S.A., Whitmore, D., Gandman, A., Prell, James S., Borja, L. J., Prendergast, D., Yabana, K. et al. · 2014 · Science
51. Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs
    A. Baldereschi, Stefano Baroni A, Raffaele Resta · 1988 · Physical Review Letters
52. Transition metal-doped TiO2and ZnO—present status of the field
    Rebecca Janisch, Priya Gopal, Nicola A. Spaldin · 2005 · Journal of Physics Condensed Matter
53. A perspective on conventional high-temperature superconductors at high pressure: Methods and materials
    José A. Flores‐Livas, Lilia Boeri, Antonio Sanna, Gianni Profeta, Ryotaro Arita, Mikhail Eremets · 2020 · Physics Reports
54. Electronic structure of the ternary chalcopyrite semiconductors CuAl S2 , CuGa S2 , CuIn S2 , CuAl Se2 , CuGa Se2 , and CuIn Se2
    John E. Jaffe, Alex Zunger · 1983 · Physical review. B, Condensed matter
55. Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies
    Yao Yang, Cheyenne R. Peltier, Rui Zeng, Roberto Schimmenti, Qihao Li, Xin Min Huang, Zhifei Wang Yan, Georgia Potsi, Ryan C. Selhorst, Xinyao Lu et al. · 2022 · Chemical Reviews
56. First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
    Paul Erhart, Karsten Albe, Andreas Klein · 2006 · Physical Review B
57. Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
    Erik R. McNellis, Jörg Meyer, Karsten Reuter · 2009 · Physical Review B
58. Higher-order finite-difference pseudopotential method: An application to diatomic molecules
    James R. Chelikowsky, N. Troullier, Kesheng John Wu, Yousef Saad · 1994 · Physical review. B, Condensed matter
59. Calculation of the vibration frequencies of α‐quartz: The effect of Hamiltonian and basis set
    Claudio Marcelo Zicovich-Wilson, Fabien Pascale, Carla Roetti, Victor R. Saunders, Roberto Orlando, Roberto Dovesi · 2004 · Journal of Computational Chemistry
60. Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties
    Su‐Huai Wei, Shengbai Zhang, Alex Zunger · 1998 · Applied Physics Letters
61. The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations
    Filipp Furche, Reinhart Ahlrichs, Patrick Weis, Christoph R. Jacob, Stefan Gilb, Thomas Bierweiler, Manfred M. Kappes · 2002 · The Journal of Chemical Physics
62. Efficient projector expansion for the ab initio LCAO method
    Taisuke Ozaki, Hiori Kino · 2005 · Physical Review B
63. Trends in self-energy operators and their corresponding exchange-correlation potentials
    Rex W. Godby, M. A. Schluter, Lu Jeu Sham · 1987 · Physical review. B, Condensed matter
64. Electrostatics-based finite-size corrections for first-principles point defect calculations
    Yu Kumagai, Fumiyasu Oba · 2014 · Physical Review B
65. T-Carbon: A Novel Carbon Allotrope
    Xian‐Lei Sheng, Qing‐Bo Yan, Fei Ye, Qing‐Rong Zheng, Gang Su · 2011 · Physical Review Letters
66. Band Gap Engineering and Layer-by-Layer Mapping of Selenium-Doped Molybdenum Disulfide
    Yongji Gong, Zheng Liu, Andrew R. Lupini, Gang Shi, Junhao Lin, Sina Najmaei, Zhong Lin, Ana Laura Elías, Ayşe Berkdemir, Ge You et al. · 2013 · Nano Letters
67. The properties of hydrogen and helium under extreme conditions
    Jeffrey Michael McMahon, Miguel A. Morales, Carlo Pierleoni, David M. Ceperley · 2012 · Reviews of Modern Physics
68. First-principles calculations of the phase stability of TiO 2
    Joseph Muscat, Varghese Swamy, N. M. Harrison · 2002 · Physical review. B, Condensed matter
69. Theory of hydrogen diffusion and reactions in crystalline silicon
    Chris G. Van de Walle, P. J. H. Denteneer, Yaneer Bar‐Yam, Sokrates T. Pantelides · 1989 · Physical review. B, Condensed matter
70. Approximation to density functional theory for the calculation of band gaps of semiconductors
    Luiz G. Ferreira, Marcelo Marques, Lara Kühl Teles · 2008 · Physical Review B
71. Phonon-mediated superconductivity in graphene by lithium deposition
    Gianni Profeta, Matteo Calandra, Francesco Mauri · 2012 · Nature Physics
72. First-principles study of anisotropic thermoelectric transport properties of IV-VI semiconductor compounds SnSe and SnS
    Ruiqiang Guo, Xinjiang Wang, Youdi Kuang, Baoling Huang · 2015 · Physical Review B
73. Ground-state correlation energies for atomic ions with 3 to 18 electrons
    Subhas J. Chakravorty, Steven R. Gwaltney, Ernest R. Davidson, F. A. Parpia, Charlotte Froese Fischer · 1993 · Physical Review A
74. Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides
    Humberto Terrones, Florentino Lopéz‐Urías, Mauricio Terrones · 2013 · Scientific Reports
75. Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
    Agnès Dewaele, Marc Torrent, Paul Loubeyre, Mohamed Mézouar · 2008 · Physical Review B
76. Atomic clusters: Building blocks for a class of solids
    S. N. Khanna, Puru Jena · 1995 · Physical review. B, Condensed matter
77. Atomistic modeling of interfaces and their impact on microstructure and properties
    Yuri M. Mishin, Mark Asta, Ju Li · 2009 · Acta Materialia
78. Calculation of the vacancy formation energy in aluminium
    Michael J. Gillan · 1989 · Journal of Physics Condensed Matter
79. Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole
    John P. Perdew · 1985 · Physical Review Letters
80. Band offsets and optical bowings of chalcopyrites and Zn-based II-VI alloys
    Su‐Huai Wei, Alex Zunger · 1995 · Journal of Applied Physics
81. First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of local and gradient-corrected density-functional theory
    Agostino Zoroddu, Fabio Bernardini, Paolo Ruggerone, Vincenzo Fiorentini · 2001 · Physical review. B, Condensed matter
82. Crystal structure and stability of complex precipitate phases in Al–Cu–Mg–(Si) and Al–Zn–Mg alloys
    Chris M. Wolverton · 2001 · Acta Materialia
83. Exact Coulomb cutoff technique for supercell calculations
    Carlo Andrea Rozzi, Daniele Varsano, Andrea Marini, Eberhard K. U. Gross, Ángel Rubio · 2006 · Physical Review B
84. Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
    Rex W. Godby, Richard J. Needs · 1989 · Physical Review Letters
85. Ab initio theory and modeling of water
    Mohan Chen, Hsin-Yu Ko, Richard C. Remsing, Marcos F. Calegari Andrade, Biswajit Santra, Zhaoru Sun, Annabella Selloni, Roberto Car, Michael Lawrence Klein, John P. Perdew et al. · 2017 · Proceedings of the National Academy of Sciences
86. EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions
    Jesse Noffsinger, Feliciano Giustino, Brad D. Malone, Cheol-Hwan Park, Steven G. Louie, Marvin L. Cohen · 2010 · Computer Physics Communications
87. Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
    Yue Qi, Haibo Guo, Louis G. Hector, Adam Timmons · 2010 · Journal of The Electrochemical Society
88. Polymeric nitrogen
    C. Mailhiot, Lin Yang, Andrew K. McMahan · 1992 · Physical review. B, Condensed matter
89. Relativistic band structure and spin-orbit splitting of zinc-blende-type semiconductors
    Manuel Cardona, N. E. Christensen, Gerhard Fasol · 1988 · Physical review. B, Condensed matter
90. Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains
    Benoît R. Champagne, Éric A. Perpète, Stan J. A. van Gisbergen, Evert-Jan Baerends, J. G. Snijders, Chirine Soubra‐Ghaoui, Kathleen A. Robins, Bernard Kirtman · 1998 · The Journal of Chemical Physics
91. Preferential formation of 13C–18O bonds in carbonate minerals, estimated using first-principles lattice dynamics
    Schauble, Edwin A., Ghosh, Prosenjit, Eiler, John M. · 2006 · Geochimica et Cosmochimica Acta
92. Ideal Shear Strengths of fcc Aluminum and Copper
    David J. Roundy, C. R. Krenn, Marvin L. Cohen, John William Morris Jr. · 1999 · Physical Review Letters
93. Photocatalytic CO2 Reduction: A Review of Ab Initio Mechanism, Kinetics, and Multiscale Modeling Simulations
    Žan Kovačič, Blaž Likozar, Matej Huš · 2020 · ACS Catalysis
94. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe 1 − x Co x alloys
    Soner Steiner, Sergii Khmelevskyi, Martijn Marsman, Georg Kresse · 2016 · Physical review. B./Physical review. B
95. Electronic structure calculations using dynamical mean field theory
    Karsten Held · 2007 · Advances In Physics
96. n -type doping of CuInSe2 and CuGaSe2
    Clas Persson, Yu‐Jun Zhao, Stephan Lany, Alex Zunger · 2005 · Physical Review B
97. New First Order Raman-active Modes in Few Layered Transition Metal Dichalcogenides
    Humberto Terrones, Elena del Corro, Simin Feng, Jean‐Marie Poumirol, Daniel A Rhodes, Dmitry Smirnov, Nihar Ranjan Pradhan, Z. Lin, M. A. T. Nguyen, Ana Laura Elías et al. · 2014 · Scientific Reports
98. Screened hybrid density functionals for solid-state chemistry and physics
    Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria · 2008 · Physical Chemistry Chemical Physics
99. CO adsorption on close-packed transition and noble metal surfaces: trends from ab initio calculations
    Marek Gajdo, A. Eichler, J. Häfner · 2004 · Journal of Physics Condensed Matter
100. Density Functionals for Inorganometallic and Organometallic Chemistry
     Nathan E. Schultz, Yan Zhao, Donald G. Truhlar · 2005 · The Journal of Physical Chemistry A