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

Nicola Colonna1,2*, Riccardo De Gennaro3, Edward Linscott3, Nicola Marzari3

1 Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institute, 5232 Villigen PSI, Switzerland

2 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

3 Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

* Corresponding authors emails: nicola.colonna@psi.ch
DOI10.24435/materialscloud:b5-8r [version v2]

Publication date: Jul 22, 2022

How to cite this record

Nicola Colonna, Riccardo De Gennaro, Edward Linscott, Nicola Marzari, Koopmans spectral functionals: an open-source periodic-boundary implementation, Materials Cloud Archive 2022.98 (2022), doi: 10.24435/materialscloud:b5-8r.


Koopmans' spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. 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 i) the complex but efficient formalism required for a periodic-boundary code using explicit Brillouin zone sampling, and ii) the calculation of the screened Koopmans' corrections with density-functional perturbation theory. In addition to delivering improved scaling with system size, the present development makes the calculation of band structures with Koopmans functionals straightforward. The implementation in the Quantum ESPRESSO distribution and the application to prototypical insulating and semiconducting systems are presented and discussed.

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Orbital-density dependent functionals Koopmans spectral functionals Electronic structure MARVEL/OSP

Version history:

2022.98 (version v2) [This version] Jul 22, 2022 DOI10.24435/materialscloud:b5-8r
2021.85 (version v1) Jun 01, 2021 DOI10.24435/materialscloud:ta-66