BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

Published: 1 January 2014| Version 1 | DOI: 10.17632/7fwv4rrcff.1
Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari


Abstract We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone i... Title of program: BoltzWann Catalogue Id: AEQX_v1_0 Nature of problem Obtain electronic and thermoelectric transport properties for crystals. Versions of this program held in the CPC repository in Mendeley Data AEQX_v1_0; BoltzWann; 10.1016/j.cpc.2013.09.015 AEQX_v2_0; BoltzWann; 10.1016/j.cpc.2014.05.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Surface Science, Condensed Matter Physics, Computational Physics