Van der Waals Energies in Density Functional Theory
Condensed Matter
2016-08-31 v1 Atomic and Molecular Clusters
Abstract
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies between separated systems. This paper proposes a practical procedure for remedying this difficulty. Our method allows seamless calculations between small and large inter-system distances. The asymptotic H-He and He--He interactions are calculated as a first illustration, with very accurate results.
Cite
@article{arxiv.cond-mat/9707328,
title = {Van der Waals Energies in Density Functional Theory},
author = {Walter Kohn and Yigal Meir and Dmitrii E. Makarov},
journal= {arXiv preprint arXiv:cond-mat/9707328},
year = {2016}
}
Comments
4 pages, 1 postscript figure (included)