Comparison of many-particle representations for selected-CI I: A tree based approach.
configuration interaction
configuration interaction algorithms
graphical unitary group adaptation
selected CI
spin adaptation
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
30 05 2021
30 05 2021
Historique:
revised:
26
02
2021
received:
06
11
2020
accepted:
02
03
2021
pubmed:
26
3
2021
medline:
26
3
2021
entrez:
25
3
2021
Statut:
ppublish
Résumé
The full configuration interaction (FCI) method is only applicable to small molecules with few electrons in moderate size basis sets. One of the main alternatives to obtain approximate FCI energies for bigger molecules and larger basis sets is selected CI. However, due to: (a) the lack of a well-defined structure in a selected CI Hamiltonian, (b) the potentially large number of electrons together with c) potentially large orbital spaces, a computationally and memory efficient algorithm is difficult to construct. In the present series of papers, we describe our attempts to address these issues by exploring tree-based approaches. At the same time, we devote special attention to the issue of obtaining eigenfunctions of the total spin squared operator since this is of particular importance in tackling magnetic properties of complex open shell systems. Dedicated algorithms are designed to tackle the CI problem in terms of determinant, configuration (CFG) and configuration state function many-particle bases by effective use of the tree representation. In this paper we describe the underlying logic of our algorithm design and discuss the advantages and disadvantages of the different many particle bases. We demonstrate by the use of small examples how the use of the tree simplifies many key algorithms required for the design of an efficient selected CI program. Our selected CI algorithm, called the iterative configuration expansion, is presented in the penultimate part. Finally, we discuss the limitations and scaling characteristics of the present approach.
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
982-1005Informations de copyright
© 2021 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
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