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Computation on Symmetry-invariant Bases by Jian Wu; D. J. Klein; T. G. Schmalz is a Physics and Astronomy article available to read on EtoBox.
What is Computation on Symmetry-invariant Bases about?
## Abstract There is standard methodology available to facilitate electronic structure computations on a space that is invariant under a symmetry group. Here, we focus on additional consequences that arise if the basis itself is invariant under the symmetry group (i.e., in the case that application of symmetry operations to each basis vector yields, up to proportionality, a single basis vector). In illustration of the formal development, examples are considered where the symmetries are point‐group symmetries and the basis vectors are Slater determinants over singly occupied atomic orbitals, as for an open‐shell valence bond (VB) model. Several other types of examples are mentioned, e.g., a basis of chemically motivated resonance structures, as for a VB model, or an orbital basis of atomic orbitals for a one‐electron Hückel‐type model. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 94: 7–22, 2003
Who reads Computation on Symmetry-invariant Bases?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Jian Wu; D. J. Klein; T. G. Schmalz
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0020-7608)
- Published
- 2003
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)