Keyword

exchange-correlation functionals

Description: Exchange-correlation functionals are approximations in density functional theory for calculating the exchange and correlation energy from electron density.

Primary topic: Advanced Chemical Physics Studies (69%)

OpenAlex ID: keywords/exchange-correlation-functionals

Density-functional thermochemistry. III. The role of exact exchange

1993 · Axel D. Becke · The Journal of Chemical Physics · 103,582

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 · A. D. Becke · Physical Review A · 53,727

Accurate and simple analytic representation of the electron-gas correlation energy

1992 · John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 25,088

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1992 · John P. Perdew, J. A. Chevary, et al. · Physical review. B, Condensed matter · 22,273

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 · S. H. Vosko, L. Wilk, et al. · Canadian Journal of Physics · 20,776

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Hybrid functionals based on a screened Coulomb potential

2003 · Jochen Heyd, Gustavo E. Scuseria, et al. · The Journal of Chemical Physics · 19,556

Toward reliable density functional methods without adjustable parameters: The PBE0 model

1999 · Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 19,074

Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

1993 · John P. Perdew, J. A. Chevary, et al. · Physical review. B, Condensed matter · 17,145

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Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

1997 · John P. Perdew, Kieron Burke, et al. · Physical Review Letters · 14,620

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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

2008 · John P. Perdew, Adrienn Ruzsinszky, et al. · Physical Review Letters · 11,906

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Generalized gradient approximation for the exchange-correlation hole of a many-electron system

1996 · John P. Perdew, Kieron Burke, et al. · Physical review. B, Condensed matter · 6,868

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

2009 · Alexandre Tkatchenko, Matthias Scheffler · Physical Review Letters · 6,275

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Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

1999 · Matthias Ernzerhof, Gustavo E. Scuseria · The Journal of Chemical Physics · 5,504

A Chemist's Guide to Density Functional Theory

2001 · Wolfram Koch, Max C. Holthausen · Wiley eBooks · 4,885

Van der Waals density functionals applied to solids

2011 · Jiří Klimeš, David R. Bowler, et al. · Physical Review B · 4,604

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Systematic optimization of long-range corrected hybrid density functionals

2008 · Jeng-Da Chai, Martin Head-Gordon · The Journal of Chemical Physics · 4,059

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

1992 · Axel D. Becke · The Journal of Chemical Physics · 3,945

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 · O. Gunnarsson, B. I. Lundqvist · Physical review. B, Solid state · 3,666

Strongly Constrained and Appropriately Normed Semilocal Density Functional

2015 · Jianwei Sun, Adrienn Ruzsinszky, et al. · Physical Review Letters · 3,604

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Semiempirical hybrid density functional with perturbative second-order correlation

2006 · Stefan Grimme · The Journal of Chemical Physics · 3,388

Comment on “Generalized Gradient Approximation Made Simple”

1998 · Yingkai Zhang, Weitao Yang · Physical Review Letters · 2,934

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes

2003 · Viktor N. Staroverov, Gustavo E. Scuseria, et al. · The Journal of Chemical Physics · 2,828

Density functional theory with London dispersion corrections

2011 · Stefan Grimme · Wiley Interdisciplinary Reviews Computational Molecular Science · 2,823

WIEN2k: An APW+lo program for calculating the properties of solids

2020 · Peter Blaha, Karlheinz Schwarz, et al. · The Journal of Chemical Physics · 2,705

Challenges for Density Functional Theory

2011 · Aron J. Cohen, Paula Mori-Sánchez, et al. · Chemical Reviews · 2,542

Works count: 6,080

Citation count: 615,500