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Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole hypervirial equation and equations of motion methods: a procedure for modeling solids. (English) Zbl 1460.92246

Summary: Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM, which combines the G-particle-hole hypervirial (GHV) equation method and that of the equations-of-motion (EOM), by Simons and Smith. The present work improves that hybrid method by introducing the point group symmetry within its framework, providing a higher computational efficiency. We report results which show the achievements attained by using the symmetry-adapted methodology. The new formulation turns out to be particularly suitable for characterizing solid models, as cyclic one-dimensional chains.

MSC:

92E10 Molecular structure (graph-theoretic methods, methods of differential topology, etc.)
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