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
Date Issued
01 February 2021
Access level
open access
Resource Type
journal article
Author(s)
Massaccesi G.E.
Ríos E.
Camjayi A.
Torre A.
Lain L.
Oña O.B.
Tiznado W.
Alcoba D.R.
Publisher(s)
Springer Science and Business Media Deutschland GmbH
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.
Start page
488
End page
504
Volume
59
Issue
2
Language
English
OCDE Knowledge area
Ingeniería química Química física
Scopus EID
2-s2.0-85098482286
Source
Journal of Mathematical Chemistry
ISSN of the container
02599791
Sponsor(s)
This work has been financially supported by the Grant Nos. UBACYT 20020150100157BA, 20020190100214BA, and 20020170100284BA (Universidad de Buenos Aires, Argentina); Grants Nos. PIP 11220130100377CO, PIP 11220130100311CO, and 2013-1401PCB (Consejo Nacional de Investigaciones Científicas y Técnicas, Argentina); Grant Nos. PICT-201-0381 and PICT-2018-04536 (Agencia Nacional de Promoción Científica y Tecnológica, Argentina); Grant No. 1181165 (FONDECYT, Chile). E. R. and J. J. T. acknowledge support to Consejo Nacional de Investigaciones Científicas y Técnicas (Argentina) and Centro de Investigaciones Tecnológicas, Biomédicas y Medioambientales (Perú), respectively.
Sources of information: Directorio de Producción Científica Scopus