Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids.
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Summary
This work constructs a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters, and describes both molecules and solids with high accuracy, as shown by extensive numerical tests.
- Type
- article
- Published
- 2003-06-08
- Cited by
- 4,865
- References
- 2
- Access
- Open access
- OpenAlex
- https://openalex.org/W2032719166
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:21844701
Keywords
Local-density approximation, Kohn–Sham equations, Density functional theory, Kinetic energy, Spin density
References
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