期刊
PHYSICAL REVIEW LETTERS
卷 115, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.036402
关键词
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资金
- NSF [DMR-1305135]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1305135] Funding Source: National Science Foundation
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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