wannier90: A tool for obtaining maximally-localised Wannier functions
Arash A. Mostofi
Jonathan R. Yates
Young-Su Lee
Ivo Souza
David Vanderbilt
Nicola Marzari
10.17632/rtdryyvsxz.1
https://mendeley.figshare.com/articles/dataset/wannier90_A_tool_for_obtaining_maximally-localised_Wannier_functions/11332694
Abstract
We present wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefo...
Title of program: wannier90
Catalogue Id: AEAK_v1_0
Nature of problem
Obtaining maximally-localised Wannier functions from a set of Bloch energy bands that may or may not be entangled.
Versions of this program held in the CPC repository in Mendeley Data
AEAK_v1_0; wannier90; 10.1016/j.cpc.2007.11.016
AEAK_v2_0; wannier90; 10.1016/j.cpc.2014.05.003
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
2019-12-06 07:33:44
Surface Science
Condensed Matter Physics
Computational Physics