TY - JOUR
T1 - Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods
T2 - a procedure for modeling solids
AU - Torres-Vega, Juan J.
AU - Massaccesi, Gustavo E.
AU - Ríos, Elías
AU - Camjayi, Alberto
AU - Torre, Alicia
AU - Lain, Luis
AU - Oña, Ofelia B.
AU - Tiznado, William
AU - Alcoba, Diego R.
N1 - Funding Information:
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.
Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Nature Switzerland AG part of Springer Nature.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2021
Y1 - 2021
N2 - 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.
AB - 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.
KW - Equations of motion
KW - Hypervirial
KW - Point group symmetry
KW - Reduced density matrix
KW - Solid model
UR - http://www.scopus.com/inward/record.url?scp=85098482286&partnerID=8YFLogxK
U2 - 10.1007/s10910-020-01208-0
DO - 10.1007/s10910-020-01208-0
M3 - Article
AN - SCOPUS:85098482286
SN - 0259-9791
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
ER -