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  4. Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
 
research article

Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals

De Gennaro, Riccardo  
•
Colonna, Nicola  
•
Linscott, Edward  
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July 5, 2022
Physical Review B

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized piecewise-linearity condition on the total energy of the system with respect to the occupation of any orbital. In crystalline materials, due to the orbitaldensity-dependent nature of the functionals, minimization of the total energy to a ground state provides a set of minimizing variational orbitals that are localized and thus break the periodicity of the underlying lattice. Despite this, we show that Bloch symmetry can be preserved and it is possible to describe the electronic states with a band-structure picture, thanks to the Wannier-like character of the variational orbitals. We also present a method to unfold and interpolate the electronic bands from supercell (r-point) calculations, which enables us to calculate full band structures with Koopmans-compliant functionals. The results obtained for a set of benchmark semiconductors and insulators show very good agreement with state-of-the-art many-body perturbation theory and experiments, underscoring the reliability of these spectral functionals in predicting band structures.

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Type
research article
DOI
10.1103/PhysRevB.106.035106
Web of Science ID

WOS:000823811300009

Author(s)
De Gennaro, Riccardo  
Colonna, Nicola  
Linscott, Edward  
Marzari, Nicola  
Date Issued

2022-07-05

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

106

Issue

3

Article Number

035106

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

self-interaction correction

•

kohn-sham

•

electron correlation

•

energies

•

exchange

•

gaps

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
August 1, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/189572
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