UNIGE document Scientific Article
previous document  unige:2952  next document
add to browser collection
Title

A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations

Authors
Handy, Nicholas C.
Ioannou, Andrew G.
Skylaris, Chris-Kriton
Spencer, Steven
Willetts, Andrew
Simper, Adrian M.
Published in Chemical Physics Letters. 1998, vol. 283, no. 3-4, p. 187-193
Abstract An implementation of the Douglas–Kroll (DK) transformation is described within a new relativistic quantum chemistry code, MAGIC, which performs calculations on systems containing heavy atoms. This method reduces the computational cost in terms of memory requirements that are associated with completeness identities in the DK implementation by factorizing the one-electron matrices into smaller ones that depend only on two atoms at a time. Examples are presented.
Identifiers
Full text
Structures
Research group Groupe Gagliardi
Citation
(ISO format)
GAGLIARDI, Laura et al. A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations. In: Chemical Physics Letters, 1998, vol. 283, n° 3-4, p. 187-193. https://archive-ouverte.unige.ch/unige:2952

197 hits

160 downloads

Update

Deposited on : 2009-09-21

Export document
Format :
Citation style :