Year: 2014
Type: article
Abstract: The authors extend the theory of maximally localized Wannier functions, first developed by Marzari and Vanderbilt, by permitting the localizing objective function to be restricted to a chosen subset of orbitals, and the centers of the Wannier functions to be constrained to a chosen location. This is a very useful extension, particularly for implementations of DFT plus dynamical mean-field theory. Here, the method is demonstrated on GaAs, SrMnO${}_{3}$, and Co.
Source: Physical Review B
Institutions: Columbia University, University of Pennsylvania
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2100475557