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- Title
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.
- Authors
Torres-Vega, Juan J.; Massaccesi, Gustavo E.; Ríos, Elías; Camjayi, Alberto; Torre, Alicia; Lain, Luis; Oña, Ofelia B.; Tiznado, William; Alcoba, Diego R.
- Abstract
Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al, in Int J Quantum Chem 109:3178, 2009) and that of the equations-of-motion (EOM), by Simons and Smith (Simons and Smith, in J Chem Phys 58:4899, 1973). 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.
- Subjects
SYMMETRY groups; IONIZATION energy; ELECTRON impact ionization; CHEMICAL systems; ELECTRON affinity
- Publication
Journal of Mathematical Chemistry, 2021, Vol 59, Issue 2, p488
- ISSN
0259-9791
- Publication type
Article
- DOI
10.1007/s10910-020-01208-0