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Strongly Constrained and Appropriately Normed Semilocal Density Functional
Sun, J Ruzsinszky, A Perdew, J
Sun, J
Ruzsinszky, A
Perdew, J
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Journal Article
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2015-07-14
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10.1103/PhysRevLett.115.036402
Abstract
© 2015 American Physical Society. © 2015 American Physical Society. 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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Physical Review Letters
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