ShengBTE: A solver of the Boltzmann transport equation for phonons

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• 作者：Wu Li ; ^{wu.li.phys2011@gmail.com" class="auth_mail} ; Jesú ; s Carrete ; ¹ ; ^{jcarrete@gmail.com" class="auth_mail} ; Nebil A. Katcho ; Natalio Mingo ; ² ; ^{natalio.mingo@cea.fr" class="auth_mail}
• 关键词：Boltzmann transport equation ; Thermal conductivity ; Phonon
• 刊名：Computer Physics Communications
• 出版年：June 2014
• 年：2014
• 卷：185
• 期：6
• 页码：1747-1758
• 全文大小：894 K

文摘

ShengBTE is a software package for computing the lattice thermal conductivity of crystalline bulk materials and nanowires with diffusive boundary conditions. It is based on a full iterative solution to the Boltzmann transport equation. Its main inputs are sets of second- and third-order interatomic force constants, which can be calculated using third-party ab-initio packages. Dirac delta distributions arising from conservation of energy are approximated by Gaussian functions. A locally adaptive algorithm is used to determine each process-specific broadening parameter, which renders the method fully parameter free. The code is free software, written in Fortran and parallelized using MPI. A complementary Python script to help compute third-order interatomic force constants from a minimum number of ab-initio calculations, using a real-space finite-difference approach, is also publicly available for download. Here we discuss the design and implementation of both pieces of software and present results for three example systems: Si, InAs and lonsdaleite.

Program summary

Program title: ShengBTE

Catalogue identifier: AESL_v1_0

Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AESL_v1_0.html

Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland

Licensing provisions: GNU General Public License, version 3

No. of lines in distributed program, including test data, etc.: 292 052

No. of bytes in distributed program, including test data, etc.: 1 989 781

Distribution format: tar.gz

Programming language: Fortran 90, MPI.

Computer: Non-specific.

Operating system: Unix/Linux.

Has the code been vectorized or parallelized?: Yes, parallelized using MPI.

RAM: Up to several GB

Classification: 7.9.

External routines: LAPACK, MPI, spglib (http://spglib.sourceforge.net/)

Nature of problem:

Calculation of thermal conductivity and related quantities, determination of scattering rates for allowed three-phonon processes

Solution method:

Iterative solution, locally adaptive Gaussian broadening

Running time:

Up to several hours on several tens of processors