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G0W0 based on time-dependent auxiliary density perturbation theory

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Abstract

G0W0 equations are represented on the space generated by auxiliary functions used for the variational fitting of Coulomb potentials in density functional theory. It is shown that the Coulomb coupling matrix found in auxiliary density perturbation theory is just the discrete representation of the polarization function on the basis of auxiliary functions. In a similar way very compact expressions are found for the dielectric matrix and the screened potential. Additionally, a linearized form of analytic continuation is proposed by importing information from electron propagator methods about the location of Green’s function poles. Implementation into the software packages Nagual and deMon2k was performed. Numerical results are presented for a small set of molecules and for the GW100 set, including the use of Hartree–Fock and Kohn–Sham reference states with double and triple zeta basis sets. Accuracy of results demonstrates the reliability of the approach implemented in this work which is the most natural in the context of auxiliary density functional theory.

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Acknowledgements

Authors gratefully acknowledge CPU time provided by Centro de Análisis de Datos y Supercómputo (CADS) from the University of Guadalajara. JVC gratefully thanks Mexico’s national council for science and technology (CONACyT) for a PhD scholarship, Grant Number 256248, and a postdoctoral grant in 2020. BZG acknowledges funding from CONACyT Project CB-2015-258647.

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  1. J. Villalobos-Castro

    Present address: Departamento de Química, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Av Instituto Politécnico Nacional 2508, San Pedro Zacatenco, Gustavo A. Madero, 07360, Ciudad de México, Mexico

Authors and Affiliations

  1. Departamento de Ingeniería de Proyectos, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C. P. 44430, Guadalajara Jal, Mexico

    J. Villalobos-Castro

  2. Departamento de Química, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C. P. 44430, Guadalajara Jal, Mexico

    B. A. Zúñiga-Gutiérrez & R. Flores-Moreno

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  1. J. Villalobos-Castro
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  2. B. A. Zúñiga-Gutiérrez
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  3. R. Flores-Moreno
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Correspondence to R. Flores-Moreno.

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Villalobos-Castro, J., Zúñiga-Gutiérrez, B.A. & Flores-Moreno, R. G0W0 based on time-dependent auxiliary density perturbation theory. Theor Chem Acc 140, 82 (2021). https://doi.org/10.1007/s00214-021-02755-8

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