期刊
PHYSICAL REVIEW B
卷 82, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.113104
关键词
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资金
- ERC [207441]
We propose a generalized gradient approximation constructed for hybrid interfaces, which is based on the Perdew, Burke, Ernzerhof (PBE) functional form and interpolates between the rapidly PBE and slowly varying (PBEsol, the revised PBE for solid-state systems) density regimes. This functional approximation (named PBEint) recovers the right second-order gradient expansion of the exchange energy and is accurate for jellium surfaces, interacting jellium slabs, molecules, solids, and metal-molecule interfaces.
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