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

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...

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Detalles Bibliográficos
Autores principales: Torres Vega, Juan José, Massaccesi, Gustavo Ernesto, Ríos, Elías Daniel, Camjayi, Alberto, Torre, Alicia, Lain, Luis, Oña, Ofelia Beatriz, Tiznado, William, Alcoba, Diego Ricardo
Formato: Articulo
Lenguaje:Inglés
Publicado: 2021
Materias:
Física
Química
Reduced density matrix
Hypervirial
Equations of motion
Point group symmetry
Solid model
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/146527
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
Descripción
Sumario: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.

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