RAYLEIGH-SCHRODINGER PERTURBATION-THEORY - PRACTICAL IMPLEMENTATION OF MATRIX AND VECTOR FORMALISMS AND DESCRIPTION OF AN HEURISTIC SUFFICIENCY CONVERGENCE CRITERION

Authors
BESALU E CARBODORCA R
Citation
E. Besalu et R. Carbodorca, RAYLEIGH-SCHRODINGER PERTURBATION-THEORY - PRACTICAL IMPLEMENTATION OF MATRIX AND VECTOR FORMALISMS AND DESCRIPTION OF AN HEURISTIC SUFFICIENCY CONVERGENCE CRITERION, Journal of mathematical chemistry, 22(1), 1997, pp. 85-95
Citations number
47
Journal title
Journal of mathematical chemistry → ACNP
ISSN journal
02599791
Volume
22
Issue
1
Year of publication
1997
Pages
85 - 95
Database
ISI
SICI code
0259-9791(1997)22:1<85:RP-PIO>2.0.ZU;2-D
Abstract
Starting from previous work, where Rayleigh-Schrodinger perturbation t heory has been reformulated in matrix form, a practical algorithm impl ementation is described using both full matrix and vector alternatives . An heuristic convergence sufficiency criterion based on Gershgorin d iscs is also presented. Some numerical examples related to atomic CI c omputations are reported to illustrate the theoretical framework.