Accurate total energies without self-consistency - art. no. 226401

Citation
Dm. Benoit et al., Accurate total energies without self-consistency - art. no. 226401, PHYS REV L, 8722(22), 2001, pp. 6401
Citations number
19
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
0031-9007 → ACNP
Volume
8722
Issue
22
Year of publication
2001
Database
ISI
SICI code
0031-9007(20011126)8722:22<6401:ATEWS->2.0.ZU;2-P
Abstract
We present a new way of calculating approximate but accurate total energies within the framework of density functional theory. Our technique is based on an expansion of the energy functional to second order and does not requi re self-consistent iterations of the total density. The functional can be m inimized by using the same techniques as developed for variational density functional perturbation theory. The method is ideally suited to systems com posed of weakly interacting fragments, but it can also be applied to semico nductors and insulators. We show the versatility of our approach in a varie ty of examples exhibiting different types of chemical bonding.