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A simple representation of energy matrix elements in terms of symmetry-invariant bases

✍ Scribed by Peng Cui; Jian Wu; Guiqing Zhang; Russell J. Boyd

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 136 KB
Volume: 31
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.21335

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✦ Synopsis

Abstract

When a system under consideration has some symmetry, usually its Hamiltonian space can be parallel partitioned into a set of subspaces, which is invariant under symmetry operations. The bases that span these invariant subspaces are also invariant under the symmetry operations, and they are the symmetry‐invariant bases. A standard methodology is available to construct a series of generator functions (GFs) and corresponding symmetry‐adapted basis (SAB) functions from these symmetry‐invariant bases. Elements of the factorized Hamiltonian and overlap matrix can be expressed in terms of these SAB functions, and their simple representations can be deduced in terms of GFs. The application of this method to the Heisenberg spin Hamiltonian is demonstrated. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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