期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 128, 期 1-2, 页码 496-515出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0010-4655(99)00542-1
关键词
ab initio; Full-CI; matrix diagonalization; parallelism; input-output
A Full Configuration Interaction (Full-CI) algorithm is described. It is an integral-driven approach. with on-the-fly computation of the string-excitation lists that realize the application of the Hamiltonian to the Full-CI vector. The algorithm has been implemented on vector and parallel architectures, both of shared and distributed-memory type. This gave us the possibility of performing large benchmark calculations, with a Full-CI space dimension up to almost ten billion of symmetry-adapted Slater determinants. (C) 2000 Elsevier Science B.V. All rights reserved.
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