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