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

Juan J. Torres-Vega, Gustavo E. Massaccesi, Elías Ríos, Alberto Camjayi, Alicia Torre, Luis Lain, Ofelia B. Oña, William Tiznado, Diego R. Alcoba

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
JournalJournal of Mathematical Chemistry
DOIs
Publication statusAccepted/In press - 2021

Keywords

  • Equations of motion
  • Hypervirial
  • Point group symmetry
  • Reduced density matrix
  • Solid model

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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