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

• Autores: Torres Vega, Juan José; Massaccesi, Gustavo Ernesto; Ríos, Elías Daniel; Camjayi, Alberto; Torre, Alicia; Lain, Luis; Oña, Ofelia Beatriz; Tiznado, William; Alcoba, Diego Ricardo
• Año de publicación: 2021
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: Física; Química; Reduced density matrix; Hypervirial; Equations of motion; Point group symmetry; Solid model
• Institución: Universidad Nacional de La Plata

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.
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas