Screening and linear response in Koopmans-compliant functionals

ORAL

Abstract

The need to describe relaxation effects in the fractional removal or addition of an electron requires screening the orbital-dependent corrections of Koopmans-compliant functionals. Here, we present a general method to incorporate orbital-by-orbital screening based on linear-response theory. We illustrate the importance of such generalization when dealing with challenging system containing orbitals with very different chemical character, such as transition-metal complexes. Results for ionization potentials, when compared with many-body perturbation theory (MBPT) and experiments, show a remarkably good performance, comparable to the most accurate MBPT approach (G0W0@PBE0).

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Authors

  • Nicola Colonna

    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Switzerland
    • THEOS, EPFL

  • Ngoc Linh Nguyen

    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Switzerland

  • Andrea Ferretti

    • Centro S3, CNR Istituto Nanoscienze, I-41125 Modena, Italy
    • S3 Center, Istituto Nanoscienze, CNR, Modena, Italy

  • Nicola Marzari

    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Switzerland
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Switzerland
    • THEOS, EPFL
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL