Van der Waals Density Functional Theory with Applications
Artikel i vetenskaplig tidskrift, 2005

The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps of the transition from a form for fully planar systems to a procedure for realistic layered compounds that have planar symmetry only on large-distance scales, and which have strong covalent bonds within the layers. It is shown that the random-phase approximation of that original functional can be replaced by an approximation that is exact at large separation between vdW interacting fragments and seamless as the fragments merge. An approximation to the latter which renders the functional easily applicable and which preserves useful accuracy in both limits and in between is given. We report additional data from applications to forms of graphite, boron nitride, and molybdenum sulfide not reported in our previous communication.(C) 2004 Wiley Periodicals, Inc.

Van der Waals

noble gases

density functional theory calculations

graphite

Författare

D. C. Langreth

Rutgers, The State University of New Jersey

Max Dion

Rutgers, The State University of New Jersey

Henrik Rydberg

Chalmers, Teknisk fysik, Material- och ytteori

Elsebeth Schröder

Chalmers, Teknisk fysik, Material- och ytteori

Per Hyldgaard

Chalmers, Teknisk fysik, Material- och ytteori

Bengt Lundqvist

Chalmers, Teknisk fysik, Material- och ytteori

International Journal of Quantum Chemistry

0020-7608 (ISSN) 1097-461X (eISSN)

Vol. 101 5 599-

Ämneskategorier

Kemi

DOI

10.1002/qua.20315

Mer information

Skapat

2017-10-07