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Band structure of semiconductors and insulators from Koopmans-compliant functionals

ORAL

Abstract

Koopmans-compliant functionals provide a novel orbital-density-dependent framework for an accurate evaluation of spectral properties, obtained imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the occupation of each orbital. In
crystalline materials, due to the orbital-density-dependent nature of the functionals, minimization of the total energy leads to a ground-state set of variational orbitals that are localized and break the periodicity of the underlying lattice. Despite that, thanks to the Wannier-like character of the variational orbitals, we show that the Bloch states can be recovered and it is possible to describe the electronic energies through a band structure picture. In this talk I will present results for some benchmark semiconductors and insulators, obtained by unfolding the electronic bands obtained with direct minimization Gamma-point-only calculations.

[1] I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, M. Cococcioni, Phys. Rev. B 82, 115121 (2010)
[2] N. L. Nguyen, N. Colonna, A. Ferretti, N. Marzari, Phys. Rev. X 8, 021051 (2018)
[3] N. Colonna, N. L. Nguyen, A. Ferretti, N. Marzari, J. of Chem. Theory Comput. 15, 1905 (2019)

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Presenters

  • 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

Authors

  • 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

  • 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)

  • 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