ISSN:
1432-2234
Keywords:
Key words: Spin-orbit coupling
;
Determinant configuration interaction
;
Time-reversal symmetry
;
Relativistic configuration interaction
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. A general configuration interaction (CI) algorithm incorporating one- and two-electron spin-orbit operators is presented. The algorithm is determinant based and enables the use of highly vectorized non-relativistic algorithms in the most operation-intensive part. Excitations between α and β spin orbitals are avoided in the time consuming parts by performing separate S + and S − operations. The relativistic CI expansions are often very large, so the algorithms require only the presence of segments of vectors in memory. Double-group symmetry is fully accounted for and time-reversal symmetry is exploited for both even and odd numbers of electrons.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050265
Permalink
