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Title: Parallel spin-orbit coupled configuration interaction.

Abstract

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.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
942716
Report Number(s):
ANL/MCS/JA-33943
Journal ID: ISSN 0010-4655; CPHCBZ; TRN: US200922%%623
DOE Contract Number:  
DE-AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Comput. Phys. Commun.
Additional Journal Information:
Journal Volume: 128; Journal Issue: 1-2 ; Jun. 2000; Journal ID: ISSN 0010-4655
Country of Publication:
United States
Language:
ENGLISH
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ALKYL BENZENESULFONATES; COMPUTER CODES; CONFIGURATION INTERACTION; ELECTRON CORRELATION; L-S COUPLING; PARALLEL PROCESSING

Citation Formats

Tilson, J. L., Ermler, W. C., Pitzer, P. M., Mathematics and Computer Science, Stevens Inst. of Tech., and Ohio State Univ. Parallel spin-orbit coupled configuration interaction.. United States: N. p., 2000. Web. doi:10.1016/S0010-4655(00)00061-8.
Tilson, J. L., Ermler, W. C., Pitzer, P. M., Mathematics and Computer Science, Stevens Inst. of Tech., & Ohio State Univ. Parallel spin-orbit coupled configuration interaction.. United States. doi:10.1016/S0010-4655(00)00061-8.
Tilson, J. L., Ermler, W. C., Pitzer, P. M., Mathematics and Computer Science, Stevens Inst. of Tech., and Ohio State Univ. Thu . "Parallel spin-orbit coupled configuration interaction.". United States. doi:10.1016/S0010-4655(00)00061-8.
@article{osti_942716,
title = {Parallel spin-orbit coupled configuration interaction.},
author = {Tilson, J. L. and Ermler, W. C. and Pitzer, P. M. and Mathematics and Computer Science and Stevens Inst. of Tech. and Ohio State Univ.},
abstractNote = {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.},
doi = {10.1016/S0010-4655(00)00061-8},
journal = {Comput. Phys. Commun.},
issn = {0010-4655},
number = 1-2 ; Jun. 2000,
volume = 128,
place = {United States},
year = {2000},
month = {6}
}