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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References
A.J. Coleman, Rev. Mod. Phys. 35, 668 (1963)
E.R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic Press, New York, 1976)
A.J. Coleman, V.I. Yukalov, Reduced Density Matrices: Coulson’s Challenge (Springer, New York, 2000)
Many-electron Densities and Reduced Density Matrices, ed. by J. Cioslowski (Kluwer, Dordrecht, The Netherlands, 2000)
Advances in Chemical Physics, ed. by D.A. Mazziotti, Vol. 134 (Wiley, New York, 2007)
C. Garrod, J.K. Percus, J. Math. Phys. 5, 1756 (1964)
H. Nakatsuji, Phys. Rev. A 14, 41 (1976)
J. Karwowski, W. Duch, C. Valdemoro, Phys. Rev. A 33, 2254 (1986)
L. Lain, A. Torre, J. Karwowski, C. Valdemoro, Phys. Rev. A 38, 2721 (1988)
H. Nakatsuji, K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996)
C. Valdemoro, L.M. Tel, E. Pérez-Romero, A. Torre, J. Mol. Struct. (Theochem) 537, 1 (2001)
D.A. Mazziotti, Chem. Rev. 112, 244 (2012)
D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, Int. J. Quantum Chem. 109, 3178 (2009)
D.A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006)
C. Valdemoro, D.R. Alcoba, L.M. Tel, E. Pérez-Romero, Int. J. Quantum Chem. 109, 2622 (2009)
D.R. Alcoba, L.M. Tel, E. Pérez-Romero, C. Valdemoro, Int. J. Quantum Chem. 111, 937 (2011)
D.R. Alcoba, C. Valdemoro, L.M. Tel, E. Pérez-Romero, O.B. Oña, J. Phys. Chem. A 115, 2599 (2011)
C. Valdemoro, D.R. Alcoba, O.B. Oña, L.M. Tel, E. Pérez-Romero, J.M. Oliva, Chem. Phys. 399, 59 (2012)
J. Simons, W.D. Smith, J. Chem. Phys. 58, 4899 (1973)
C. Valdemoro, D.R. Alcoba, L.M. Tel, Int. J. Quantum Chem. 112, 2965 (2012)
G.E. Massaccesi, D.R. Alcoba, O.B. Oña, J. Math. Chem. 50, 2155 (2012)
D.R. Alcoba, G.E. Massaccesi, O.B. Oña, J.J. Torres-Vega, L. Lain, A. Torre, J. Math. Chem. 52, 1794 (2014)
A.V. Sinitskiy, L. Greenman, D.A. Mazziotti, J. Chem. Phys. 133, 014104 (2010)
M. Motta, D.M. Ceperley, G. Kin-Lic Chan, J.A. Gomez, E. Gull, S. Guo, C.A. Jiménez-Hoyos, T.N. Lan, J. Li, F. Ma, A.J. Millis, N.V. Prokof’ev, U. Ray, G.E. Scuseria, S. Sorella, E.M. Stoudenmire, Q. Sun, I.S. Tupitsyn, S.R. White, D. Zgid, S. Zhang, Phys. Rev. X 7, 031059 (2017)
R. Quintero-Monsebaiz, I. Mitxelena, M. Rodríguez-Mayorga, A. Vela, M. Piris, J. Phys.: Condens. Matter 31, 165501 (2019)
I. Mitxelena, M. Piris, J. Phys.: Condens. Matter 32, 17LT01 (2020)
M. Motta, C. Genovese, F. Ma, Z.H. Cui, R. Sawaya, G. Kin-Lic Chan, N. Chepiga, P. Helms, C. Jiménez-Hoyos, A.J. Millis, U. Ray, E. Ronca, H. Shi, S. Sorella, E.M. Stoudenmire, S.R. White, S. Zhang, Phys. Rev. X 10, 031058 (2020)
P.R. Surjan, Second Quantized Approach to Quantum Chemistry: An Elementary Introduction (Springer, Berlin, 1989)
M.V. Mihailovic, M. Rosina, Nucl. Phys. A 130, 386 (1969)
D.R. Alcoba, C. Valdemoro, Phys. Rev. A 64, 062105 (2001)
F. Colmenero, C. Pérez del Valle, C. Valdemoro, Phys. Rev. A 47, 971 (1993)
D.A. Mazziotti, Phys. Rev. A 60, 3618 (1999)
C. Valdemoro, L. M. Tel, E. Pérez-Romero, in it Many-electron Densities and Density Matrices, ed. by J. Cioslowski (Kluwer, Boston, 2000)
D.J. Rowe, Rev. Mod. Phys. 40, 153 (1968)
D.J. Rowe, Nuclear Collective Motion Models and Theory (Methuen and Co., London, 1970)
Z. Szekeres, A. Szabados, M. Kállay, P.R. Surjan, Phys. Chem. Chem. Phys. 3, 696 (2001)
J. Simons, Adv. Quantum Chem. 50, 213 (2005)
D.A. Mazziotti, Phys. Rev. A 68, 052501 (2003)
J.D. Farnum, D.A. Mazziotti, Chem. Phys. Lett. 400, 90 (2004)
S. Hemmatiyan, M. Sajjan, A.W. Schlimgen, D.A. Mazziotti, J. Phys. Chem. Lett. 9, 5373 (2018)
L.M. Tel, E. Pérez-Romero, F.J. Casquero, C. Valdemoro, Phys. Rev. A 67, 052504 (2003)
M. Springborg, Methods of Electronic-Structure Calculations: From Molecules to Solids (Wiley, New York, 2000)
N.W. Ashcroft, N.D. Mermin, Solid State Physics (Harcourt College Publishers, Florida, 1976)
H.J. Monkhorst, Phys. Rev. B 20, 1504 (1979)
V. Bezugly, U. Birkenheuer, Chem. Phys. Lett. 399, 57 (2004)
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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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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DOI: https://doi.org/10.1007/s10910-020-01208-0