Koopmans' spectral functionals: an open-source periodic-boundary implementation

ORAL

Abstract

Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals[1,2]. This is achieved augmenting standard density functionals with simple but physically motivated orbital-density-dependent corrections. These corrections act on a set of localized orbitals that, in periodic systems, resembles maximally localized Wannier function. At variance with a direct supercell implementation, we discuss here the complex but efficient formalism required for a periodic-boundary code, using explicit Brillouin zone sampling and the calculation of the screened and unscreened response with density-functional perturbation theory. The implementation in the Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.

[1] N. Colonna et al. JCTC 15, 1905 (2019)
[2] N.L. Nguyen et al. PRX 8, 021051 (2018)

*SNSF NCCR MARVEL

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Presenters

  • Nicola Colonna

    • Paul Scherrer Institut
    • Paul Scherrer Institut (PSI)
    • Laboratory for Neutron Scattering and Imaging, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute (PSI)

Authors

  • Nicola Colonna

    • Paul Scherrer Institut
    • Paul Scherrer Institut (PSI)
    • Laboratory for Neutron Scattering and Imaging, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute (PSI)

  • Riccardo De Gennaro

    • École Polytechnique Fédérale de Lausanne
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Edward Linscott

    • Theory and Simulation of Materials (THEOS), STI IMX, École Polytechnique Fédérale de Lausanne
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne
    • École Polytechnique Fédérale de Lausanne
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,
    • Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne
    • THEOS, EPFL
    • École Polytechnique Fédérale de Lausanne (EPFL)
    • Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E
    • Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland
    • Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • Materials Engineering, EPFL
    • Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne