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July 14, 2015Physical Review Letters3,720 citations

Strongly Constrained and Appropriately Normed Semilocal Density Functional

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JSJianwei SunARAdrienn RuzsinszkyJPJohn P. Perdew

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Abstract

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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Sun et al. (2015) studied this question.

synapsesocial.com/papers/69d8cb672c39562886ae2c24https://doi.org/10.1103/physrevlett.115.036402
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