Parallel spin-orbit coupled configuration interaction

• Published in: Computer physics communications Vol. 128; no. 1-2; pp. 128 - 138
• Main Authors: Tilson, J.L., Ermler, W.C., Pitzer, R.M.
• Format: Journal Article
• Language: English
• Published: United States Elsevier B.V 01.06.2000
• Subjects: Actinide chemistry; ALKYL BENZENESULFONATES; Computational chemistry; COMPUTER CODES; CONFIGURATION INTERACTION; ELECTRON CORRELATION; GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; L-S COUPLING; Parallel computing; PARALLEL PROCESSING; Spin-orbit CI; Spin-orbit CI; Computational chemistry; 31.15; Actinide chemistry; Parallel computing; 07.05.T
• ISSN: 0010-4655; 1879-2944
• DOI: 10.1016/S0010-4655(00)00061-8

A parallel spin-orbit configuration interaction (SOCI) code has been developed. This code, named P-SOCI, is an extension of an existing sequential SOCI program and permits solution to heavy-element systems requiring both explicit spin-orbit (SO) effects and significant electron correlation. The relativistic procedure adopted here is an ab initio conventional configuration interaction (CI) method that constructs a Hamiltonian matrix in a double-group-adapted basis. P-SOCI enables solutions to problems far larger than possible with the original code by exploiting the resources of large massively parallel processing computers (MPP). This increase in capability permits not only the continued inclusion of explicit spin-orbit effects but now also a significant amount of non-dynamic and dynamic correlation as is necessary for a good description of heavy-element systems.