10.17632/mvsyhfhdb2.1
Arash A. Mostofi
Jonathan R. Yates
Giovanni Pizzi
Young-Su Lee
Ivo Souza
David Vanderbilt
Nicola Marzari
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
2019
Mirror of Mendeley Data
Surface Science
Condensed Matter Physics
Computational Physics
2019-07-22 08:27:25
article
https://mendeley.figshare.com/articles/dataset/An_updated_version_of_wannier90_A_tool_for_obtaining_maximally-localised_Wannier_functions/8972492
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
Abstract
wannier90 is a program for calculating maximally-localised Wannier functions (MLWFs) 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 MLWFs 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. Therefore, i...
Title of program: wannier90
Catalogue Id: AEAK_v2_0
Nature of problem
Obtaining maximally-localised Wannier functions [2] from a set of Bloch energy bands that may or may not be entangled, and using these Wannier functions to calculate electronic properties of materials.
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