Physical Review Letters· 2015Q1
Strongly Constrained and Appropriately Normed Semilocal Density Functional
- 3,650citations
- Q1SCImago
- 2015year
Short summary
Researchers introduce the first meta-generalized-gradient approximation (meta-GGA) for density functional theory that fully satisfies all 17 known exact constraints and is also accurate for specific challenging systems.
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Key points
- Introduces the first meta-GGA functional that satisfies all 17 known exact constraints.
- Achieves high accuracy for systems with localized exchange-correlation holes.
- Shows remarkable performance for lattice constants and weak interactions.
- Demonstrates accuracy for rare-gas atoms and nonbonded interactions.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Physical Review Letters, 2015 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy