Full-CI quantum chemistry using the density matrix renormalization group

Citation
S. Daul et al., Full-CI quantum chemistry using the density matrix renormalization group, INT J QUANT, 79(6), 2000, pp. 331-342
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
79
Issue
6
Year of publication
2000
Pages
331 - 342
Database
ISI
SICI code
0020-7608(20000920)79:6<331:FQCUTD>2.0.ZU;2-I
Abstract
We describe how density matrix renormalization group (DMRG) can be used to solve the full configuration interaction problem in quantum chemistry. As a n illustration of the potential of this method, we apply it to a paramagnet ic molecule. In particular, we show the effect of various basis set, the se aling as the fourth power of the size of the problem, and compare the DMRG with other methods. (C) 2000 John Wiley & Sons, Inc.