Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aeqx_v1_0.tar.gz(8141 Kbytes)|
|Manuscript Title: BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis|
|Authors: Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari|
|Program title: BoltzWann|
|Catalogue identifier: AEQX_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 185(2014)422|
|Programming language: Fortran 90.|
|Computer: Any architecture with a Fortran 90 compiler.|
|Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX.|
|Has the code been vectorised or parallelized?: Yes.|
|RAM: The example requires approximately 10 MB.|
|Keywords: Maximally-localized Wannier functions, Wannier90, Band interpolation, Band velocities, Thermoelectric properties.|
|Classification: 7.3, 7.9.|
External routines: BLAS and LAPACK (available on http://www.netlib.org/); MPI libraries (optional) for parallel execution
Nature of problem:
Obtain electronic and thermoelectric transport properties for crystals.
The Boltzmann transport equations in the constant relaxation-time approximation are used. These equations require the integration of the band velocities over all the Brillouin zone; this is done numerically on a sufficiently dense k grid. Band energies and band derivatives are obtained by interpolation using the maximally-localized Wannier functions basis obtained with a preliminary run of the Wannier90 code.
The maximally-localized Wannier functions interpolation scheme allows the use of analytical formulas (instead of finite-difference methods) to obtain the band derivatives.
This is a package that is tightly integrated with the Wannier90 code (http://www.wannier.org). The Wannier90 code is included in the distribution package.
The example runs (in its serial version) in less than 2 minutes.
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