Strongly Constrained and Appropriately Normed Semilocal Density Functional.

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… (More)

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