ShengBTE: A solver of the Boltzmann transport equation for phonons
ShengBTE: A solver of the Boltzmann transport equation for phonons
复制标题
DOI：
10.1016/j.cpc.2014.02.015
复制
发表时间：
2014-06-01
影响因子：
6.3
通讯作者：
Mingo, Natalio
中科院分区：
文献类型：
--
作者：
Li, Wu;Carrete, Jesus;Mingo, Natalio
ShengETE是一个用于计算晶体块体材料和纳米线的晶格热导率的软件包，具有扩散边界条件。它是基于一个完整的迭代解玻尔兹曼输运方程。它的主要输入是二阶和三阶原子间力常数，可以使用第三方从头算软件包计算。狄拉克δ分布所产生的能量守恒近似高斯函数。局部自适应算法用于确定每个过程特定的加宽参数，这使得该方法完全无参数。代码是免费软件，用Fortran编写，并使用MPI并行化。一个补充的Python脚本，以帮助计算三阶原子间的力常数从最小数量的从头计算，使用实空间有限差分方法，也可公开下载。在这里，我们将讨论这两个软件的设计和实现，并给出三个示例系统的结果：Si，InAs和lonsdaleite。程序摘要程序标题：ShengBTEC目录标识符：AESL_v1_0程序摘要URL：http://cpc.cs.qub.ac.uk/summaries/AESL_v1_0.htmlProgram可从：CPC程序库，皇后大学，贝尔法斯特，N。爱尔兰许可条款：GNU通用公共许可证，第3版分布式程序中的行，包括测试数据等：292 052没有。分布式程序的字节数，包括测试数据等：1 989 781分发格式：tar.gz编程语言：Fortran 90，MPI。计算机：非特定。操作系统：Unix/Linux。代码是否已矢量化或并行化？：是的，使用MPI并行化。RAM：高达几GB分类：7. 9外部例程：LAPACK，MPI，spglib（http：//spglib. sourceforge. net/）问题性质：热导率和相关量的计算，允许的三声子过程的散射率的确定解决方法：迭代解决方案，局部自适应高斯加宽运行时间：在几十个处理器上长达几个小时（C）2014 Elsevier B. V.保留所有权利。
ShengETE 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 summaryProgram title: ShengBTECatalogue identifier: AESL_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AESL_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: GNU General Public License, version 3No. of lines in distributed program, including test data, etc.: 292 052No. of bytes in distributed program, including test data, etc.: 1 989 781Distribution 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 GBClassification: 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 processesSolution method:Iterative solution, locally adaptive Gaussian broadeningRunning time:Up to several hours on several tens of processors (C) 2014 Elsevier B.V. All rights reserved.