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

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:b5-8r
Related Identifier https://doi.org/10.48550/arXiv.2202.08155
Related Identifier https://doi.org/10.1021/acs.jctc.2c00161
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:3s-gk
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1422
Provenance
Creator Colonna, Nicola; De Gennaro, Riccardo; Linscott, Edward; Marzari, Nicola
Publisher Materials Cloud
Contributor Colonna, Nicola
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; text/markdown; text/plain
Discipline Materials Science and Engineering