An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Published: 14 Mar 2019 | Version 1 | DOI: 10.17632/mvsyhfhdb2.1

Description of this data

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

Experiment data files

This data is associated with the following publication:

An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions

Published in: Computer Physics Communications

Latest version

  • Version 1

    2019-03-14

    Published: 2019-03-14

    DOI: 10.17632/mvsyhfhdb2.1

    Cite this dataset

    Mostofi, Arash A.; Yates, Jonathan R.; Pizzi, Giovanni; Lee, Young-Su; Souza, Ivo; Vanderbilt, David; Marzari, Nicola (2019), “An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions ”, Mendeley Data, v1 http://dx.doi.org/10.17632/mvsyhfhdb2.1

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Categories

Surface Science, Condensed Matter Physics, Computational Physics

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Licence

GPLv2 Learn more

The files associated with this dataset are licensed under a GNU Public License Version 2 licence.

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The GNU General Public License is a free, copyleft license for software and other kinds of works.

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