Van der Waals Density Functional for General Geometries
Top Cited Papers
- 16 June 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 92 (24) , 246401
- https://doi.org/10.1103/physrevlett.92.246401
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 [H. Rydberg et al., 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
All Related Versions
This publication has 13 references indexed in Scilit:
- Tests of a ladder of density functionals for bulk solids and surfacesPhysical Review B, 2004
- Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexesThe Journal of Chemical Physics, 2003
- Van der Waals Density Functional for Layered StructuresPhysical Review Letters, 2003
- Tractable nonlocal correlation density functionals for flat surfaces and slabsPhysical Review B, 2000
- Dispersion Coefficients for van der Waals Complexes, Including C60–C60Physica Scripta, 1999
- Unified treatment of asymptotic van der Waals forcesPhysical Review B, 1999
- Comment on “Generalized Gradient Approximation Made Simple”Physical Review Letters, 1998
- Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density FunctionalPhysical Review Letters, 1996
- van der Waals Interactions in Density-Functional TheoryPhysical Review Letters, 1996
- Response Functions and Nonlocal ApproximationsPublished by Elsevier ,1990