Abstract

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [Phys. Rev. Lett. 91, 126402 (2003)]]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long-range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.

Keywords

van der Waals forceDensity functional theoryPhysicsRydberg formulaVan der Waals surfaceKernel (algebra)Orbital-free density functional theoryRange (aeronautics)Simple (philosophy)Order (exchange)Quantum mechanicsStatistical physicsLocal-density approximationVan der Waals radiusMaterials scienceMoleculeMathematicsPure mathematicsIonization

Affiliated Institutions

Related Publications

Publication Info

Year
2004
Type
article
Volume
92
Issue
24
Pages
246401-246401
Citations
5454
Access
Closed

External Links

Download PDF (Free) View on DOI.org arXiv PubMed Semantic Scholar

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

5454
OpenAlex
57
Influential
5094
CrossRef

Cite This

M. Dion, Hanna A. Rydberg, Elsebeth Schröder et al. (2004). Van der Waals Density Functional for General Geometries. Physical Review Letters , 92 (24) , 246401-246401. https://doi.org/10.1103/physrevlett.92.246401

Identifiers

DOI
10.1103/physrevlett.92.246401
PMID
15245113
arXiv
cond-mat/0402105

Data Quality

Data completeness: 84%