Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., Zunger, Alex·1981·Physical Review B
Cited by (1,005)
Items 101–200 of 1,005
- Theory of ferromagnetic (III,Mn)V semiconductorsTomas Jungwirth, Jairo Sinova, J. Mašek, Jan Kučera, Allan H. MacDonald · 2006 · Reviews of Modern Physics
- Orbital-dependent density functionals: Theory and applicationsStephan Kümmel, Leeor Kronik · 2008 · Reviews of Modern Physics
- Beyond the local-density approximation in calculations of ground-state electronic propertiesDavid C. Langreth, Michael J. Mehl · 1983 · Physical review. B, Condensed matter
- Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band GapGeorge Volonakis, Amir A. Haghighirad, Rebecca L. Milot, Weng Hong Sio, Marina Rucsandra Filip, Bernard Wenger, Michael B. Johnston, Laura M. Herz, Henry James Snaith, Feliciano Giustino · 2017 · The Journal of Physical Chemistry Letters
- Optimized and transferable nonlocal separable ab initio pseudopotentialsJ. S. Lin, Abdallah Qteish, Mike C. Payne, Volker Heine · 1993 · Physical review. B, Condensed matter
- Generalized norm-conserving pseudopotentialsDonald R. Hamann · 1989 · Physical review. B, Condensed matter
- First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivativesNicolas Mounet, Nicola Marzari · 2005 · Physical Review B
- Numerical atomic orbitals for linear-scaling calculationsJavier Junquera, Óscar Paz, Daniel Sánchez‐Portal, Emilio Artacho · 2001 · Physical review. B, Condensed matter
- Melem (2,5,8-Triamino-tri- s -triazine), an Important Intermediate during Condensation of Melamine Rings to Graphitic Carbon Nitride: Synthesis, Structure Determination by X-ray Powder Diffractometry, Solid-State NMR, and Theoretical StudiesBarbara Jürgens, Elisabeth Irran, Jürgen Senker, Peter Kroll, Helen Müller, Wolfgang Schnick · 2003 · Journal of the American Chemical Society
- Symmetry-dependent phonon renormalization in monolayer MoS 2 transistorBiswanath Chakraborty, Achintya Bera, D. V. S. Muthu, Somnath Bhowmick, Umesh Vasudeo Waghmare, Ajay Kumar Sood · 2012 · Physical Review B
- Zinc-blende–wurtzite polytypism in semiconductorsChin-Yu Yeh, Zhiwei Lü, Sverre Froyen, Alex Zunger · 1992 · Physical review. B, Condensed matter
- Electron Localization in Solid‐State Structures of the Elements: the Diamond StructureAndreas Savin B, Ove Jepsen, Jürgen Flad, O. K. Andersen, Heinzwerner Preuß, Hans Georg̀ von Schnering · 1992 · Angewandte Chemie International Edition in English
- Tight-binding description of grapheneStephanie Reich, Janina Maultzsch, C. Thomsen, Pablo Ordejón · 2002 · Physical review. B, Condensed matter
- Mechanics of carbon nanotubesDong Qian, and Gregory J Wagner, Wing Kam Liu, Min-Feng Yu, Rodney S. Ruoff · 2002 · Applied Mechanics Reviews
- Steric engineering of metal-halide perovskites with tunable optical band gapsMarina Rucsandra Filip, Giles E. Eperon, Henry James Snaith, Feliciano Giustino · 2014 · Nature Communications
- Theoretical possibility of stage corrugation in Si and Ge analogs of graphiteKyozaburo Takeda, Kenji Shiraishi · 1994 · Physical review. B, Condensed matter
- Electronic and optical properties of three phases of titanium dioxide: Rutile, anatase, and brookiteShang‐Di Mo, W. Y. Ching · 1995 · Physical review. B, Condensed matter
- First-principles theory of dilute magnetic semiconductorsKazunori Satō, Lars Bergqvist, Josef Kudrnovsky, P. H. Dederichs, Olle Eriksson, I. Turek, Biplab Sanyal, G. Bouzerar, Hiroshi Katayama‐Yoshida, Van An Dinh et al. · 2010 · Reviews of Modern Physics
- Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to ExperimentJoachim A. Paier, Christopher Penschke, Joachim Sauer · 2013 · Chemical Reviews
- Electronic properties of random alloys: Special quasirandom structuresSu‐Huai Wei, L. G. Ferreira, James E. Bernard, Alex Zunger · 1990 · Physical review. B, Condensed matter
- General Performance of Density FunctionalsSérgio Filipe Sousa, Pedro Alexandrino Fernandes, Maria João Ramos · 2007 · The Journal of Physical Chemistry A
- Theory of positrons in solids and on solid surfacesMartti J. Puska, R. M. Nieminen · 1994 · Reviews of Modern Physics
- Surface segregation energies in transition-metal alloysAndrei V. Ruban, Hans L. Skriver, Jens K. Nørskov · 1999 · Physical review. B, Condensed matter
- Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental AspectsXian Qin, Xiaowang Liu, Wei Huang, Marco Bettinelli, Xiaogang Liu · 2017 · Chemical Reviews
- Elastic properties of zinc-blende and wurtzite AlN, GaN, and InNAlan F. Wright · 1997 · Journal of Applied Physics
- Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenidesGui‐Bin Liu, Wen-Yu Shan, Yugui Yao, Wang Yao, Di Xiao · 2013 · Physical Review B
- Cohesive mechanism and energy bands of solid C60Susumu Saito, Atsushi Oshiyama · 1991 · Physical Review Letters
- E LECTRONIC S TRUCTURE AND C ATALYSIS ON M ETAL S URFACESJeff Greeley, Jens K. Nørskov, Manos Mavrikakis · 2002 · Annual Review of Physical Chemistry
- Long-Range Corrected Hybrid Density Functionals with Improved Dispersion CorrectionsYou-Sheng Lin, Guan-De Li, Shan-Ping Mao, Jeng‐Da Chai · 2012 · Journal of Chemical Theory and Computation
- ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategyMardirossian, Narbe, Head-Gordon, Martin · 2014 · Physical Chemistry Chemical Physics
- Time-dependent local-density approximation in real timeKazuhiro Yabana, G. F. Bertsch · 1996 · Physical review. B, Condensed matter
- Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atomsMel Levy, John P. Perdew · 1985 · Physical Review A
- Interatomic interactions in the effective-medium theoryKarsten W. Jacobsen, Jens K. Nørskov, Martti J. Puska · 1987 · Physical review. B, Condensed matter
- Numerical atomic basis orbitals from H to KrTaisuke Ozaki, Hiori Kino · 2004 · Physical Review B
- Bulk electronic structure of SrTiO3: Experiment and theoryKlaus van Benthem, Christian Elsässer, Roger H. French · 2001 · Journal of Applied Physics
- Theory of the band-gap anomaly in ABC2 chalcopyrite semiconductorsJohn E. Jaffe, Alex Zunger · 1984 · Physical review. B, Condensed matter
- Density functional theory is straying from the path toward the exact functionalMichael G. Medvedev, Ivan S. Bushmarinov, Jianwei Sun, John P. Perdew, Konstantin Alexandrovich Lyssenko · 2017 · Science
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functionalJianwei Sun, Richard C. Remsing, Yubo Zhang, Zhaoru Sun, Adrienn Ruzsinszky, Haowei Peng, Zeng-hui Yang, Arpita Paul, Umesh Vasudeo Waghmare, Xifan Wu et al. · 2016 · Nature Chemistry
- Ab initiostructural, elastic, and vibrational properties of carbon nanotubesDaniel Sánchez‐Portal, Emilio Artacho, José M. Soler, Ángel Rubio, Pablo Ordejón · 1999 · Physical review. B, Condensed matter
- Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fitsJohn P. Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria, Gábor I. Csonka · 2005 · The Journal of Chemical Physics
- Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid FunctionalsLeeor Kronik, Tamar Stein, Sivan Refaely‐Abramson, Roi Baer · 2012 · Journal of Chemical Theory and Computation
- Electron-phonon interaction using Wannier functionsFeliciano Giustino, Marvin L. Cohen, Steven G. Louie · 2007 · Physical Review B
- Improving the modified Becke-Johnson exchange potentialDávid Koller, Fabien Tran, Peter Blaha · 2012 · Physical Review B
- The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL codeFabien Pascale, Claudio Marcelo Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi · 2004 · Journal of Computational Chemistry
- Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**Markus Bursch, Jan‐Michael Mewes, Andreas Hansen, Stefan Grimme · 2022 · Angewandte Chemie International Edition
- Origins of Coexistence of Conductivity and Transparency in SnO 2Çetin Kılıç, Alex Zunger · 2002 · Physical Review Letters
- Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron SheetsHui Tang, Sohrab Ismail‐Beigi · 2007 · Physical Review Letters
- Precision and efficiency in solid-state pseudopotential calculationsPrandini, Gianluca, Marrazzo, Antimo, Castelli, Ivano E., Mounet, Nicolas, Marzari, Nicola · 2018 · npj Computational Materials
- Fully unconstrained noncollinear magnetism within the projector augmented-wave methodD. Hobbs, Georg Kresse, J. Häfner · 2000 · Physical review. B, Condensed matter
- Pseudopotential methods in condensed matter applicationsWarren E. Pickett · 1989 · Computer Physics Reports
- Exact differential equation for the density and ionization energy of a many-particle systemMel Levy, John P. Perdew, Viraht Sahni · 1984 · Physical Review A
- Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskitesL. Bellaïche, David H. Vanderbilt · 2000 · Physical review. B, Condensed matter
- octopus:a tool for the application of time‐dependent density functional theoryAlberto Castro, Heiko Appel, Micael J. T. Oliveira, Carlo Andrea Rozzi, Xavier Andrade, Florian Lorenzen, Miguel A. L. Marques, Eberhard K. U. Gross, Ángel Rubio · 2006 · physica status solidi (b)
- Density functional theory and the band gap problemJohn P. Perdew · 2009 · International Journal of Quantum Chemistry
- Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional TheoryYan Zhao, Donald G. Truhlar · 2005 · Journal of Chemical Theory and Computation
- Quantum and Dielectric Confinement Effects in Lower-Dimensional Hybrid Perovskite SemiconductorsClaudine Katan, Nicolas Mercier, Jacky Even · 2019 · Chemical Reviews
- Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systemsBurak Himmetoḡlu, Andrea Floris, Stefano de Gironcoli, Matteo Cococcioni · 2013 · International Journal of Quantum Chemistry
- Corrected atomic limit in the local-density approximation and the electronic structure of d impurities in RbIgor V. Solovyev, P. H. Dederichs, Vladimir I. Anisimov · 1994 · Physical review. B, Condensed matter
- Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an ElectronRex W. Godby, Michael Schlüter, Lu Jeu Sham · 1986 · Physical Review Letters
- Solar fuels: research and development strategies to accelerate photocatalytic CO 2 conversion into hydrocarbon fuelsEunhee Gong, Shahzad Ali, Chaitanya B. Hiragond, Hong Soo Kim, Niket Suresh Powar, Dongyun Kim, Hwapyong Kim, Su‐Il In · 2021 · Energy & Environmental Science
- Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas DimersYan Zhao, Donald G. Truhlar · 2006 · The Journal of Physical Chemistry A
- Semiempirical van der Waals correction to the density functional description of solids and molecular structuresFrank Ortmann, F. Bechstedt, W. G. Schmidt · 2006 · Physical Review B
- Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Its Use to Test Theoretical MethodsYan Zhao, Núria González‐García, Donald G. Truhlar · 2005 · The Journal of Physical Chemistry A
- α−RuCl3 : A spin-orbit assisted Mott insulator on a honeycomb latticeK. W. Plumb, J. P. Clancy, Luke J. Sandilands, V. Vijay Shankar, Yongfeng Hu, Kenneth S. Burch, Hae‐Young Kee, Young‐June Kim · 2014 · Physical Review B
- Calculated natural band offsets of all II–VI and III–V semiconductors: Chemical trends and the role of cation d orbitalsSu‐Huai Wei, Alex Zunger · 1998 · Applied Physics Letters
- High thermoelectric performance by resonant dopant indium in nanostructured SnTeQian Zhang, Bolin Liao, Yucheng Lan, Kevin C. Lukas, Weishu Liu, Keivan Esfarjani, Cyril P. Opeil, David Broido, Gang Chen, Zhifeng Ren · 2013 · Proceedings of the National Academy of Sciences
- Effect of disorder on Raman scattering of single-layer Mo S 2Sandro Mignuzzi, Andrew J. Pollard, Nicola Bonini, Barry Brennan, Ian S. Gilmore, Marcos Assunção Pimenta, David R. Richards, Debdulal Roy · 2015 · Physical Review B
- Computational Study of Metal Contacts to Monolayer Transition-Metal Dichalcogenide SemiconductorsJiahao Kang, Wei Liu, Deblina Sarkar, Debdeep Jena, Kaustav Banerjee · 2014 · Physical Review X
- Perspective: How good is DFT for water?Michael J. Gillan, Dario Alfè, Angelos Michaelides · 2016 · The Journal of Chemical Physics
- Tuned Range-Separated Hybrids in Density Functional TheoryRoi Baer, Ester Livshits, Ulrike Salzner · 2010 · Annual Review of Physical Chemistry
- Core-level binding-energy shifts at surfaces and in solidsWilliam F. Egelhoff · 1987 · Surface Science Reports
- Fibrous Hybrid of Graphene and Sulfur Nanocrystals for High-Performance Lithium–Sulfur BatteriesGuangmin Zhou, Lichang Yin, Dawei Wang, Li Lü, Songfeng Pei, I. Gentle, Feng Li, Hui–Ming Cheng · 2013 · ACS Nano
- octopus: a first-principles tool for excited electron–ion dynamicsMiguel A. L. Marques · 2003 · Computer Physics Communications
- Heat transport in silicon from first-principles calculationsEsfarjani, Keivan, Chen, Gang, Stokes, Harold T. · 2011 · Physical Review B
- Band Gaps of the Lead-Free Halide Double Perovskites Cs 2 BiAgCl 6 and Cs 2 BiAgBr 6 from Theory and ExperimentMarina Rucsandra Filip, Sam A. J. Hillman, Amir A. Haghighirad, Henry James Snaith, Feliciano Giustino · 2016 · The Journal of Physical Chemistry Letters
- First-principles based matrix Green's function approach to molecular electronic devices: general formalismYongqiang Xue, Supriyo Datta, Mark A. Ratner · 2002 · Chemical Physics
- Construction and application of an accurate local spin-polarized Kohn-Sham potential with integer discontinuity: Exchange-only theoryJoseph B. Krieger, Yan Li, GERALD J. IAFRATE · 1992 · Physical Review A
- NWChem: Past, present, and futureE. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell et al. · 2020 · The Journal of Chemical Physics
- First-principles investigation of phase stability in Li x CoO 2Anton Van der Ven, Mehmet Kadri Aydınol, Gerd Ceder, Georg Kresse, J. Häfner · 1998 · Physical review. B, Condensed matter
- Efficient pseudopotentials for plane-wave calculations. II. Operators for fast iterative diagonalizationN. Troullier, José Luı́s Martins · 1991 · Physical review. B, Condensed matter
- Electronic and optical properties of anatase TiO2Ryoji Asahi, Yasunori Taga, Wolfgang Mannstadt, Arthur J Freeman · 2000 · Physical review. B, Condensed matter
- Many-electron self-interaction error in approximate density functionalsPaula Mori‐Sánchez, Aron J. Cohen, Weitao Yang · 2006 · The Journal of Chemical Physics
- On the origin of magnetic anisotropy in two dimensional CrI 3José Luis Lado, Joaquín Fernández-Rossier · 2017 · 2D Materials
- Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3M. T. Czyżyk, G. A. Sawatzky · 1994 · Physical review. B, Condensed matter
- The effect of lattice vibrations on substitutional alloy thermodynamicsAxel van de Walle, Gerd Ceder · 2002 · Reviews of Modern Physics
- Infrared intensities and Raman-scattering activities within density-functional theoryDirk V. Porezag, Mark R. Pederson · 1996 · Physical review. B, Condensed matter
- Time-dependent density-functional theory for molecules and molecular solidsMark E. Casida · 2009 · Journal of Molecular Structure THEOCHEM
- Optimized geometries and electronic structures of graphyne and its familyNobuo Narita, Sumiaki Nagai, Shugo Suzuki, Kenji Nakao · 1998 · Physical review. B, Condensed matter
- High-Pressure Phases of SilaneChris J. Pickard, Richard J. Needs · 2006 · Physical Review Letters
- Direct Calculation of Li-Ion Transport in the Solid Electrolyte InterphaseSiqi Shi, Peng Lu, Zhongyi Liu, Yue Qi, Louis G. Hector, Hong Li, Stephen J. Harris · 2012 · Journal of the American Chemical Society
- First-principles study of the atomic reconstructions and energies of Ga- and As-stabilized GaAs(100) surfacesGuo-Xin Qian, Richard M. Martin, D. J. Chadi · 1988 · Physical review. B, Condensed matter
- Theoretical study of band offsets at semiconductor interfacesChris G. Van de Walle, Richard M. Martin · 1987 · Physical review. B, Condensed matter
- Bypassing the Kohn-Sham equations with machine learningFelix Brockherde, Leslie Vogt-Maranto, Li Li, Mark E. Tuckerman, Kieron Burke, Klaus-Robert Müller · 2017 · Nature Communications
- Kesterite Thin‐Film Solar Cells: Advances in Materials Modelling of Cu 2 ZnSnS 4Aron Walsh, Shiyou Chen, Su‐Huai Wei, Xingao Gong · 2012 · Advanced Energy Materials
- Interlayer Breathing and Shear Modes in Few-Trilayer MoS2 and WSe2Yanyuan Zhao, Xin Luo, Hai Li, Jun Zhang, Paulo T. Araújo, Chee Kwan Gan, Jumiati Wu, Hua Zhang, Su Ying Quek, M. S. Dresselhaus et al. · 2013 · Nano Letters
- A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clustersGlenn J. Martyna, Mark E. Tuckerman · 1999 · The Journal of Chemical Physics
- Band structure of MoS2, MoSe2, and α−MoTe2: Angle-resolved photoelectron spectroscopy andab initiocalculationsTh. Böker, R. Severin, Anja Müller, C. Janowitz, R. Manzke, D. Voß, Peter Krüger, Albert Mazur, Johannes Pollmann · 2001 · Physical review. B, Condensed matter
- Orbitally driven giant phonon anharmonicity in SnSeChen W. Li, Jiawang Hong, Andrew F. May, Dipanshu Bansal, Songxue Chi, Tao Hong, Georg Ehlers, Olivier A. Delaire · 2015 · Nature Physics
- Polarons in materialsCesare Franchini, Michele Reticcioli, Martin Setvín, Ulrike Diebold · 2021 · Nature Reviews Materials
- Electron densities in search of HamiltoniansMel Levy · 1982 · Physical Review A