Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

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Authors: Iurii Timrov, Francesco Aquilante, Luca Binci, Matteo Cococcioni, Nicola Marzari

Journal title: Physical Review B

Journal number: 102/23

Journal publisher: APS

Published year: 2020

DOI identifier: 10.1103/physrevb.102.235159

ISSN: 2469-9950