期刊
PHYSICAL REVIEW B
卷 82, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.081101
关键词
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资金
- NSF [DMR-0801343, PHY05-51164]
- DOE [DE-FG02-08ER46491]
- Lundbeck Foundation via CAMD
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0801343] Funding Source: National Science Foundation
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed matter, surface, chemical, and biological physics.
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