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

Cited by (1,005)

Items 501–600 of 1,005

1. Theory of inelastic lifetimes of low-energy electrons in metals
   Pedro Miguel Echenique, Jose M. Pitarke, Evgueni V. Chulkov, Ángel Rubio · 2000 · Chemical Physics
2. Development of exchange-correlation functionals with minimal many-electron self-interaction error
   Aron J. Cohen, Paula Mori‐Sánchez, Weitao Yang · 2007 · The Journal of Chemical Physics
3. Easily Implementable Nonlocal Exchange-Correlation Energy Functional
   David C. Langreth, Michael J. Mehl · 1981 · Physical Review Letters
4. Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides
   Swastibrata Bhattacharyya, Abhishek Kumar Singh · 2012 · Physical Review B
5. Ideal strength of diamond, Si, and Ge
   David J. Roundy, Marvin L. Cohen · 2001 · Physical review. B, Condensed matter
6. Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures
   L. D. Pan, L. Z. Zhang, B. Q. Song, S. X. Du, H.-J. Gao · 2011 · Applied Physics Letters
7. First-principles study of the electronic properties of graphite
   Jean‐Christophe Charlier, Xavier Gonze, J.-P. Michenaud · 1991 · Physical review. B, Condensed matter
8. A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules
   Stan J. A. van Gisbergen, J. G. Snijders, Evert Jan Baerends · 1995 · The Journal of Chemical Physics
9. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system
   Ion Errea, Matteo Calandra, Chris J. Pickard, J. Nelson, Richard J. Needs, Yinwei Li, Hanyu Liu, Yunwei Zhang, Yanming Ma, Francesco Mauri · 2016 · Nature
10. Choice of U for DFT+ U Calculations for Titanium Oxides
    Zhenpeng Hu, Horia I. Metiu · 2011 · The Journal of Physical Chemistry C
11. Ab initiolattice dynamics of diamond
    P. Pavone, Krystian Karch, O. Schütt, Dieter Strauch, Wolfgang Windl, Paolo Giannozzi, Stefano Baroni A · 1993 · Physical review. B, Condensed matter
12. Comparison shopping for a gradient-corrected density functional
    John P. Perdew, Kieron Burke · 1996 · International Journal of Quantum Chemistry
13. Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
    Markus Bursch, Jan‐Michael Mewes, Andreas Hansen, Stefan Grimme · 2022 · Angewandte Chemie
14. The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
    Robert A. DiStasio, Biswajit Santra, Zhaofeng Li, Xifan Wu, Roberto Car · 2014 · The Journal of Chemical Physics
15. Electron-induced damage of DNA and its components: Experiments and theoretical models
    I. Baccarelli, Ilko Bald, Franco A. Gianturco, Eugen Illenberger, Janina Kopyra · 2011 · Physics Reports
16. Potential Dependence of Electrochemical Barriers from ab Initio Calculations
    Karen Chan, Jens K. Nørskov · 2016 · The Journal of Physical Chemistry Letters
17. Probing Evolution of Twist-Angle-Dependent Interlayer Excitons in MoSe 2 /WSe 2 van der Waals Heterostructures
    Pramoda Kumar Nayak, Yevhen Horbatenko, Seongjoon Ahn, Gwangwoo Kim, Jae‐Ung Lee, Kyung Yeol Ma, A‐Rang Jang, Hyunseob Lim, Dogyeong Kim, Sunmin Ryu et al. · 2017 · ACS Nano
18. C2N/WS2 van der Waals type-II heterostructure as a promising water splitting photocatalyst
    Ritesh Kumar, Deya Das, Abhishek Kumar Singh · 2018 · Journal of Catalysis
19. Thermodynamic properties of PbTe, PbSe, and PbS: First-principles study
    Yi Zhang, Xuezhi Ke, Changfeng Chen, J. Yang, Paul R. C. Kent · 2009 · Physical Review B
20. First-principles study of the structural and energetic properties of H atoms on a graphite () surface
    Xianwei Sha, Bret Jackson · 2002 · Surface Science
21. Parametrization of a reactive many-body potential for Mo–S systems
    Tao Liang, Simon Robert Phillpot, Susan B. Sinnott · 2009 · Physical Review B
22. EAM potential for magnesium from quantum mechanical forces
    Xiangyang Liu, James B. Adams, Furio Ercolessi, John A. Moriarty · 1996 · Modelling and Simulation in Materials Science and Engineering
23. Full-potential band-structure calculation of iron pyrite
    Ingo Opahle, Klaus Koepernik, H. Eschrig · 1999 · Physical review. B, Condensed matter
24. Oxygen adsorption on Ag(111): A density-functional theory investigation
    Wei‐Xue Li, Catherine Stampfl, Matthias Scheffler · 2002 · Physical review. B, Condensed matter
25. Molecular Precursors in the Dissociative Adsorption of O2 on Pt(111)
    A. Eichler, J. Häfner · 1997 · Physical Review Letters
26. QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
    Jeongnim Kim, Andrew Baczewski, Todd D Beaudet, Anouar Benali, M. Chandler Bennett, M. Berrill, Nick S. Blunt, Edgar Josué Landinez Borda, Michele Casula, David M. Ceperley et al. · 2018 · Journal of Physics Condensed Matter
27. Hydrolysis Theory for Cisplatin and Its Analogues Based on Density Functional Studies
    Yong Zhang, Zijian Guo, Xiao‐Zeng You · 2001 · Journal of the American Chemical Society
28. Density functionals from LDA to GGA
    P. Ziesche, Stefan Kurth, John P. Perdew · 1998 · Computational Materials Science
29. π -stacking interaction between carbon nanotubes and organic molecules
    Florent Tournus, Sylvain Latil, M. I. Heggie, Jean‐Christophe Charlier · 2005 · Physical Review B
30. Electronic and structural anomalies in lead chalcogenides
    Su‐Huai Wei, Alex Zunger · 1997 · Physical review. B, Condensed matter
31. Ab initiomolecular dynamics with variable cell shape: Application to MgSiO3
    Renata M. M. Wentzcovitch, José Luı́s Martins, Geoffrey David Price · 1993 · Physical Review Letters
32. High-pressure lattice dynamics and thermoelasticity of MgO
    Bijaya B. Karki, Renata M. M. Wentzcovitch, Stefano de Gironcoli, Stefano Baroni A · 2000 · Physical review. B, Condensed matter
33. Computationally predicted energies and properties of defects in GaN
    John L. Lyons, Chris G. Van de Walle · 2017 · npj Computational Materials
34. Multiply folded graphene
    Kwanpyo Kim, Zonghoon Lee, Brad D. Malone, Kar Tim Chan, Benjamín Alemán, William Regan, Will Gannett, Michael F. Crommie, Marvin L. Cohen, Alex K. Zettl · 2011 · Physical Review B
35. Perspective: Kohn-Sham density functional theory descending a staircase
    Haoyu S. Yu, Shaohong L. Li, Donald G. Truhlar · 2016 · The Journal of Chemical Physics
36. Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene
    Thibault Daniel Pierre Sohier, Matteo Calandra, Francesco Mauri · 2017 · Physical review. B./Physical review. B
37. Dimer Reconstruction of Diamond, Si, and Ge (001) Surfaces
    Peter Krüger, Johannes Pollmann · 1995 · Physical Review Letters
38. Energies of various configurations of hydrogen in silicon
    Chris G. Van de Walle · 1994 · Physical review. B, Condensed matter
39. First-principles calculations of intrinsic defects in Al2O3
    Katsuyuki Matsunaga, Tomohito Tanaka, Takahisa Yamamoto, Yuichi Ikuhara · 2003 · Physical review. B, Condensed matter
40. Ab initiomolecular dynamics: basic concepts, current trends and novel applications
    Mark E. Tuckerman · 2002 · Journal of Physics Condensed Matter
41. Effective exchange integrals for open-shell species by density functional methods
    Shusuke Yamanaka, Takashi Kawakami, H. Nagao, Kizashi Yamaguchi · 1994 · Chemical Physics Letters
42. Ultimate strength of carbon nanotubes: A theoretical study
    Qingzhong Zhao, Marco Buongiorno Nardelli, J. Bernholc · 2002 · Physical review. B, Condensed matter
43. Self-Interaction Errors in Density-Functional Calculations of Electronic Transport
    Cormac Toher, Alessio Filippetti, Stefano Sanvito, Kieron Burke · 2005 · Physical Review Letters
44. Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals
    Patanachai Janthon, Sijie Luo, Sergey M. Kozlov, Francesc Viñes, Jumras P. Limtrakul, Donald G. Truhlar, Francesc Illas · 2014 · Journal of Chemical Theory and Computation
45. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
    Patrick Norman, Andreas Dreuw · 2018 · Chemical Reviews
46. Derivation of a Generalized Gradient Approximation: The PW91 Density Functional
    Kieron Burke, John P. Perdew, Yue Wang · 1998 · Springer eBooks
47. Electronic structures of normal and inverse spinel ferrites from first principles
    Zdzislawa Szotek, W. M. Temmerman, D. Ködderitzsch, A. Svane, Leon Petit, H. Winter · 2006 · Physical Review B
48. Finite-size effects and Coulomb interactions in quantum Monte Carlo calculations for homogeneous systems with periodic boundary conditions
    Louisa M. Fraser, W. M. C. Foulkes, Gunaretnam Rajagopal, Richard J. Needs, Steven David Kenny, Andrew Williamson · 1996 · Physical review. B, Condensed matter
49. Consistent structural properties for AlN, GaN, and InN
    A. F. Wright, J. Stuart Nelson · 1995 · Physical review. B, Condensed matter
50. Enhancing phonon transmission across a Si/Ge interface by atomic roughness: First-principles study with the Green's function method
    Zhiting Tian, Keivan Esfarjani, Gang Chen · 2012 · Physical Review B
51. Bipolar magnetic semiconductors: a new class of spintronics materials
    Xingxing Li, Xiaojun Wu, Zhenyu Li, Jinlong Yang, Jian Hou · 2012 · Nanoscale
52. Density functional calculations on first-row transition metals
    Thomas Russo, Richard Luis Martin, P. Jeffrey Hay · 1994 · The Journal of Chemical Physics
53. Multiscale modeling of θ′ precipitation in Al–Cu binary alloys
    Venu Vaithyanathan, Chris M. Wolverton, Long‐Qing Chen · 2004 · Acta Materialia
54. Interlayer Coupling in Twisted WSe2/WS2 Bilayer Heterostructures Revealed by Optical Spectroscopy
    Kai Wang, Bing Qiang Huang, Mengkun Tian, Frank Ceballos, Ming‐Wei Lin, Masoud Mahjouri‐Samani, Abdelaziz Boulesbaa, Alexander A. Puretzky, Christopher M. Rouleau, Mina Yoon et al. · 2016 · ACS Nano
55. Electronic structure of GaAs under strain
    N. E. Christensen · 1984 · Physical review. B, Condensed matter
56. Symmetry-adapted configurational modelling of fractional site occupancy in solids
    Ricardo Grau‐Crespo, Said Hamad, C. Richard A. Catlow, Nora Henriette de Leeuw · 2007 · Journal of Physics Condensed Matter
57. Polar or Nonpolar? A+ Cation Polarity Control in A2Ti(IO3)6(A = Li, Na, K, Rb, Cs, Tl)
    Hong‐Young Chang, Sang-Hwan Kim, Kang Min Ok, P. Shiv Halasyamani · 2009 · Journal of the American Chemical Society
58. Topotactic Transformation of Metal–Organic Frameworks to Graphene-Encapsulated Transition-Metal Nitrides as Efficient Fenton-like Catalysts
    Xuning Li, Zhimin Ao, Jiayi Liu, Hongqi Sun, Alexandre I. Rykov, Junhu Wang · 2016 · ACS Nano
59. GPAW: An open Python package for electronic structure calculations
    Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Juhani Kuisma, Aleksei V. Ivanov, Alireza Taghizadeh, Andrew A. Peterson, Anubhab Haldar, Asmus Ougaard Dohn, Christian Schäfer, Elvar Örn Jónsson et al. · 2024 · The Journal of Chemical Physics
60. Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
    Vidvuds Ozoliņš, Chris M. Wolverton, Alex Zunger · 1998 · Physical review. B, Condensed matter
61. Ab initiostudy of structural and electronic properties of yttria-stabilized cubic zirconia
    G. Stapper, Marco Bernasconi, Norbert Nicoloso, Michele Parrinello · 1999 · Physical review. B, Condensed matter
62. Density functional theory: coverage of dynamic and non-dynamic electron correlation effects
    Dieter Cremer A · 2001 · Molecular Physics
63. Implementation of the LDA+U method using the full-potential linearized augmented plane-wave basis
    Alexander B. Shick, A. I. Liechtenstein, W. E. Pickett · 1999 · Physical review. B, Condensed matter
64. First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe: A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals
    Liberato Manna, Wang, R. Cingolani, A. Paul Alivisatos · 2005 · The Journal of Physical Chemistry B
65. A minimal basis semi-ab initio approach to the band structures of semiconductors
    Ming‐Zhu Huang, W. Y. Ching · 1985 · Journal of Physics and Chemistry of Solids
66. Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas
    Gerardo Ortíz, P. Ballone · 1994 · Physical review. B, Condensed matter
67. Atomic corrugation and electron localization due to Moiré patterns in twisted bilayer graphenes
    Kazuyuki Uchida, 真之介 古家, Junichi Iwata, Atsushi Oshiyama · 2014 · Physical Review B
68. Energy Transfer in Metal–Organic Frameworks for Fluorescence Sensing
    Jianxin Wang, Jun Li Yin, Osama Shekhah, Osman M. Bakr, Mohamed Eddaoudi, Omar F. Mohammed · 2022 · ACS Applied Materials & Interfaces
69. Equilibrium Structures and Finite Temperature Properties of Silicon Microclusters fromab initioMolecular-Dynamics Calculations
    P. Ballone, Wanda Andreoni, Roberto Car, Michele Parrinello · 1988 · Physical Review Letters
70. Ab initiototal-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111)
    Ivan Štich, Mike C. Payne, R. D. King-Smith, Jiun Lin, Lyndon J. Clarke · 1992 · Physical Review Letters
71. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
    Adrienn Ruzsinszky, John P. Perdew, Gábor I. Csonka, Oleg A. Vydrov, Gustavo E. Scuseria · 2007 · The Journal of Chemical Physics
72. Ab initiosupercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
    Ádám Gali, Maria Fyta, Efthimios Kaxiras · 2008 · Physical Review B
73. n -type doping of oxides by hydrogen
    Çetin Kılıç, Alex Zunger · 2002 · Applied Physics Letters
74. Ab Initio Molecular Dynamics Simulations
    Mark E. Tuckerman, P. J. Ungar, Tycho von Rosenvinge, Michael Lawrence Klein · 1996 · The Journal of Physical Chemistry
75. CombiningGWcalculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
    Patrick Rinke, Abdallah Qteish, Jörg Neugebauer, Christoph Freysoldt, Matthias Scheffler · 2005 · New Journal of Physics
76. Band engineering at interfaces: theory and numerical experiments
    Maria Peressi, N. Binggeli, A. Baldereschi · 1998 · Journal of Physics D Applied Physics
77. The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
    Luke Shulenburger, Andrew Baczewski, Zhen Zhu, Jie Guan, David Tománek · 2015 · Nano Letters
78. Tuning the Electronic and Chemical Properties of Monolayer MoS2 Adsorbed on Transition Metal Substrates
    Wei Chen, Elton J. G. Santos, Wenguang Zhu, Efthimios Kaxiras, Zhenyu Zhang · 2013 · Nano Letters
79. Abinitiostudy of oxygen point defects in GaAs, GaN, and AlN
    T. Mattila, R. M. Nieminen · 1996 · Physical review. B, Condensed matter
80. Deep-level emissions influenced by O and Zn implantations in ZnO
    Qiming Zhao, Peter Klason, M. Willander, Hongliang Zhong, Wei Lü, Jinghai Yang · 2005 · Applied Physics Letters
81. The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds
    Gábor Cśanyi, P. B. Littlewood, Andriy H. Nevidomskyy, Chris J. Pickard, Benjamin D. Simons · 2005 · Nature Physics
82. Electron-Phonon Renormalization of the Direct Band Gap of Diamond
    Feliciano Giustino, Steven G. Louie, Marvin L. Cohen · 2010 · Physical Review Letters
83. Configurational thermodynamics of alloys from first principles: effective cluster interactions
    Andrei V. Ruban, Igor A. Abrikosov · 2008 · Reports on Progress in Physics
84. Nonlocal pseudopotentials and diffusion Monte Carlo
    Luboš Mitáš, Eric L. Shirley, David M. Ceperley · 1991 · The Journal of Chemical Physics
85. Microscopic origins of surface states on nitride surfaces
    Chris G. Van de Walle, David Segev · 2007 · Journal of Applied Physics
86. Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
    Siqi Shi, Yue Qi, Hong Li, Louis G. Hector · 2013 · The Journal of Physical Chemistry C
87. The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems
    Brett I. Dunlap, Notker Rösch · 1990 · Advances in quantum chemistry
88. Atomistic theory of transport in organic and inorganic nanostructures
    Alessandro Pecchia, Aldo Di Carlo · 2004 · Reports on Progress in Physics
89. Van der Waals density functional study of the energetics of alkali metal intercalation in graphite
    Zhaohui Wang, Sverre M. Selbach, Tor Grande · 2013 · RSC Advances
90. Density functional study of adsorption of molecular hydrogen on graphene layers
    J. S. Arellano, L. M. Molina, Ángel Rubio, J. A. Alonso · 2000 · The Journal of Chemical Physics
91. Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
    Jong‐Won Song, Tsuyoshi Hirosawa, Takao Tsuneda, Kimihiko Hirao · 2007 · The Journal of Chemical Physics
92. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
    Andrew M. Teale, Trygve Ulf Helgaker, Andreas Savin B, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici et al. · 2022 · Physical Chemistry Chemical Physics
93. First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS
    Peter Schröer, Peter Krüger, Johannes Pollmann · 1993 · Physical review. B, Condensed matter
94. How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
    Diptarka Hait, Martin Head‐Gordon · 2018 · Journal of Chemical Theory and Computation
95. Structural and Electronic Properties of Liquid and Amorphous Si O2 : AnAb InitioMolecular Dynamics Study
    Johannes Sarnthein, Alfredo Pasquarello, Roberto Car · 1995 · Physical Review Letters
96. Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors
    Luiz G. Ferreira, Marcelo Marques, Lara Kühl Teles · 2011 · AIP Advances
97. Many-body Effect, Carrier Mobility, and Device Performance of Hexagonal Arsenene and Antimonene
    Yangyang Wang, Pu Huang, Meng Ye, Ruge Quhe, Yuanyuan Pan, Han Zhang, Hongxia Zhong, Junjie Shi, Jing Lü · 2017 · Chemistry of Materials
98. First-principles calculation of temperature-composition phase diagrams of semiconductor alloys
    Su‐Huai Wei, L. G. Ferreira, Alex Zunger · 1990 · Physical review. B, Condensed matter
99. High‐pressure elastic properties of major materials of Earth's mantle from first principles
    Bijaya B. Karki, Lars P. Stixrude, Renata M. M. Wentzcovitch · 2001 · Reviews of Geophysics
100. Debye temperature and stiffness of carbon and boron nitride polymorphs from first principles calculations
     Tetsuya Tohei, Akihide Kuwabara, Fumiyasu Oba, Isao Tanaka · 2006 · Physical Review B