期刊
REPORTS ON PROGRESS IN PHYSICS
卷 78, 期 6, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0034-4885/78/6/066501
关键词
van der Waals forces; London dispersion interaction; sparse matter; density functional theory; physisorption; molecular crystals; intramolecular forces
资金
- Swedish Research Council [VR-2011-4052, VR-2010-4149]
- Chalmers Area of Advance, Materials
- US NSF Grant [DMR-1145968]
- US Department of Energy Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division
- US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-FG02-12ER16362]
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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