Strongly Constrained and Appropriately Normed Semilocal Density Functional

Strongly Constrained and Appropriately Normed Semilocal Density Functional

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully cons...

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Veröffentlicht in:Physical review letters 2015-07, Vol.115 (3), p.036402-036402, Article 036402
Hauptverfasser: Sun, Jianwei, Ruzsinszky, Adrienn, Perdew, John P
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Sprache:eng
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Approximation
Constraints
Density
Electron density
Exchange
Lattice parameters
Mathematical analysis
Norms
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creator Sun, Jianwei
Ruzsinszky, Adrienn
Perdew, John P
description The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-generalized-gradient approximation (meta-GGA) that is fully constrained, obeying all 17 known exact constraints that a meta-GGA can. It is also exact or nearly exact for a set of "appropriate norms," including rare-gas atoms and nonbonded interactions. This strongly constrained and appropriately normed meta-GGA achieves remarkable accuracy for systems where the exact exchange-correlation hole is localized near its electron, and especially for lattice constants and weak interactions.
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source American Physical Society Journals
subjects Approximation
Constraints
Density
Electron density
Exchange
Lattice parameters
Mathematical analysis
Norms
title Strongly Constrained and Appropriately Normed Semilocal Density Functional
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