Journal ArticleDOI
A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximation
TLDR
In this paper, a selfconsistent selfinteraction correction to the local spin density approximation is proposed, which removes many of the anomalies in the predicted exchange, correlation and total energies of atoms, stability of negative ions and band gaps of insulators.About:
This article is published in Solid State Communications.The article was published on 1980-06-01. It has received 103 citations till now. The article focuses on the topics: Band gap.read more
Citations
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
Journal ArticleDOI
The GW method
TL;DR: The most suitable approach up to now for studying excited-state properties of extended systems is the Green function method as discussed by the authors, which has turned out to be a fruitful approximation to the self-energy.
Journal ArticleDOI
Atomic and molecular electron affinities: photoelectron experiments and theoretical computations.
Jonathan C. Rienstra-Kiracofe,Gregory S. Tschumper,Henry F. Schaefer,Sreela Nandi,G. Barney Ellison +4 more
TL;DR: Theoretical D determination of Electron Affinities and Statistical Analysis of DFT Results ThroughComparisons to Experiment and Other theoretical Methods and Specific Theoretical Successes 251E.
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Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
TL;DR: In this article, structural and electronic properties and energetic quantities related to the formation of oxygen defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen vacancies in particular, play a major role in a variety of technological applications.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
TL;DR: The spin-density-functional (SDF) formalism has been used for the interpretation of approximate versions of the theory, in particular the local-spin-density (LSD) approximation, which is formally valid only in the limit of slow and weak spatial variation in the density as discussed by the authors.
Journal ArticleDOI
Exchange-correlation energy of a metallic surface: Wave-vector analysis
David C. Langreth,John P. Perdew +1 more
TL;DR: In this paper, the exchange-correlation energy of a jellium metal surface is analyzed in terms of the wavelength of the fluctuations that contribute to it, using a three-dimensional scheme different from that used by other authors.
Journal ArticleDOI
Uniform susceptibilities of metallic elements
TL;DR: In this paper, the exchange-correlation enhanced spin susceptibilities of 32 metallic elements from Li through In have been calculated using the spin-polarized exchange correlation functional of von Barth and Hedin.
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Self-interaction correction to density-functional approximations for many-electron systems
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