范德瓦尔斯力
渐近线
密度泛函理论
量子化学
范德瓦尔斯曲面
结合能
物理
范德瓦尔斯株
核(代数)
能量(信号处理)
统计物理学
计算化学
范德瓦尔斯半径
量子力学
化学
分子
数学
几何学
组合数学
作者
Kyuho Lee,Éamonn Murray,Lingzhu Kong,Bengt I. Lundqvist,David C. Langreth
出处
期刊:Physical Review B
[American Physical Society]
日期:2010-08-04
卷期号:82 (8)
被引量:2517
标识
DOI:10.1103/physrevb.82.081101
摘要
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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