BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
BOLTZWANN: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
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DOI：
10.1016/j.cpc.2013.09.015
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发表时间：
2014-01-01
影响因子：
6.3
通讯作者：
Marzari, Nicola
中科院分区：
文献类型：
--
作者：
Pizzi, Giovanni;Volja, Dmitri;Marzari, Nicola
我们提出了一个新的代码来评估热电和电子输运性质的扩展系统的最大本地化的Wannier函数基组。在常数弛豫时间近似下求解了均匀无限大系统的半经典Boltzmann输运方程，通过Wannier插值得到了能带能量和能带导数。由于Wannier函数的指数局部化，布里渊区积分可以以非常适中的计算成本实现非常高的精度。此外，在Wannier基础上的频带衍生物的解析表达式解决了任何问题时，可能会发生的衍生物附近的频带交叉评估。该代码在二进制和三进制方钴矿CoSb 3和CoGe 3/2 S-3/2上进行了测试。程序概要程序标题：BoltzWann目录标识符：AEQX_v1_0程序概要URL：http://cpc.cs.qub.ac.uk/summaries/AEQX_v1_0.htmlProgram可从CPC程序库，皇后大学，贝尔法斯特，N获得。爱尔兰许可证条款：标准CPC许可证，http://cpc.cs.qub.ac.uk/licence/licence.htmlNo。分布式程序中的行，包括测试数据等：710 810没有。分布式程序的字节数，包括测试数据等：8 337 000分发格式：tar. gz编程语言：Fortran 90。计算机：任何带有Fortran 90编译器的体系结构。操作系统：Linux、Windows、Solaris、AIX、Tru 64 Unix、OSX。代码是否已矢量化或并行化？：Yes.RAM:示例需要大约10 MB。分类：7.3，7.9。外部例程：BLAS和LAPACK（可在http：//www.netlib.org/上获得）;用于并行执行的MPI库（可选）问题性质：获得晶体的电子和热电输运性质。求解方法：使用常数弛豫时间近似下的Boltzmann输运方程。这些方程需要对所有布里渊区的带速度进行积分;这是在足够密集的k网格上进行的。带能量和带导数是通过使用Wannier 90代码的初步运行获得的最大局部化Wannier函数基进行插值而获得的。不寻常的特征：最大局部化Wannier函数插值方案允许使用解析公式（而不是有限差分方法）来获得带导数。附加注释：这是一个与Wannier 90代码（http：www.wannier.org）。Wannier 90代码包含在分发包中。运行时间：示例运行（串行版本）不到2分钟。（C）2013 Elsevier B. V.保留所有权利。
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 integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. The code is tested on binary and ternary skutterudites CoSb3 and CoGe3/2 S-3/2.Program summaryProgram title: BoltzWannCatalogue identifier: AEQX_v1_0Program summaiy URL: http://cpc.cs.qub.ac.uk/summaries/AEQX_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 710 810No. of bytes in distributed program, including test data, etc.: 8 337 000Distribution format: tar.gzProgramming language: Fortran 90.Computer: Any architecture with a Fortran 90 compiler.Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX.Has the code been vectorized or parallelized?: Yes.RAM: The example requires approximately 10 MB.Classification: 7.3, 7.9.External routines: BLAS and LAPACK (available on http://www.netlib.org/); MPI libraries (optional) for parallel executionNature of problem: Obtain electronic and thermoelectric transport properties for crystals.Solution method: 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.Unusual features: The maximally-localized Wannier functions interpolation scheme allows the use of analytical formulas (instead of finite-difference methods) to obtain the band derivatives.Additional comments: 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.Running time: The example runs (in its serial version) in less than 2 min. (C) 2013 Elsevier B.V. All rights reserved.