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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

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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.

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Acknowledgements

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.

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Authors and Affiliations

  1. Centro de Investigaciones Tecnológicas, Biomédicas y Medioambientales, c/ José Santos Chocano 199, Callao, Peru

    Juan J. Torres-Vega

  2. Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Gustavo E. Massaccesi

  3. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900, La Plata, Argentina

    Elías Ríos & Ofelia B. Oña

  4. Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Alberto Camjayi & Diego R. Alcoba

  5. Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428, Buenos Aires, Argentina

    Alberto Camjayi & Diego R. Alcoba

  6. Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, 48080, Bilbao, Spain

    Alicia Torre & Luis Lain

  7. Departamento de Química, Facultad de Ciencias Exactas, Universidad Andres Bello, Avda. República 498, Santiago, Chile

    William Tiznado

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  1. Juan J. Torres-Vega
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  2. Gustavo E. Massaccesi
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  3. Elías Ríos
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  4. Alberto Camjayi
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  5. Alicia Torre
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  7. Ofelia B. Oña
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  8. William Tiznado
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  9. Diego R. Alcoba
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Correspondence to Diego R. Alcoba.

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Torres-Vega, J.J., Massaccesi, G.E., Ríos, E. et al. 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. J Math Chem 59, 488–504 (2021). https://doi.org/10.1007/s10910-020-01208-0

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