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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

Resumen

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.

Idioma originalInglés
PublicaciónJournal of Mathematical Chemistry
DOI
EstadoEn prensa - 2021

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Matemáticas aplicadas

Huella

Profundice en los temas de investigación de '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'. En conjunto forman una huella única.

Citar esto