范德瓦尔斯力
物理
伦敦分散部队
密度泛函理论
范德瓦尔斯曲面
范德瓦尔斯半径
透视图(图形)
色散(光学)
航程(航空)
理论物理学
统计物理学
量子力学
分子
航空航天工程
人工智能
计算机科学
工程类
作者
Kristian Berland,Valentino R. Cooper,Kyuho Lee,Elsebeth Schröder,Timo Thonhauser,Per Hyldgaard,Bengt I. Lundqvist
标识
DOI:10.1088/0034-4885/78/6/066501
摘要
A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in condensed matter, materials physics, chemistry, and biology is reviewed. The insights that led to the construction of the Rutgers-Chalmers van der Waals density functional (vdW-DF) are presented with the aim of giving a historical perspective, while also emphasizing more recent efforts which have sought to improve its accuracy. In addition to technical details, we discuss a range of recent applications that illustrate the necessity of including dispersion interactions in DFT. This review highlights the value of the vdW-DF method as a general-purpose method, not only for dispersion bound systems, but also in densely packed systems where these types of interactions are traditionally thought to be negligible.
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