SKiES: The program for ab initio calculations of transport properties based on Allen's method for solving Boltzmann equation

IF 3.4 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2025-09-05 DOI:10.1016/j.cpc.2025.109834

I.S. Galtsov , V.B. Fokin , D.V. Minakov , P.R. Levashov

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引用次数: 0

Abstract

Accurate modeling of transport properties, such as electrical resistivity and electronic contribution to thermal conductivity, is essential for understanding charge and heat transport in materials. We introduce SKiES, an open-source code for calculating temperature-dependent transport properties using Allen's lowest-order variational approximation. Being integrated with Quantum ESPRESSO ab initio package and EPW software for electron–phonon coupling calculations, SKiES leverages maximally localized Wannier functions and advanced Brillouin zone sampling techniques, including Allen's tetrahedron method, to achieve high accuracy. Application to silver demonstrates excellent agreement with experimental data, showcasing the capabilities of SKiES for precise and efficient transport property evaluations. This tool provides a robust framework for researchers investigating electronic transport phenomena in solids.

Program summary

Program Title: SKiES

CPC Library link to program files: https://doi.org/10.17632/t45c7kc6gt.1

Developer's repository link: https://github.com/JLab-MatSci/SKiES

Licensing provisions: GNU General Public Licence 3.0

Programming language: C++, Fortran, CMake

External routines/libraries: Quantum Espresso v. 7.1, C++17 standard, Intel TBB library

Nature of problem: First-principle transport properties calculations of solid materials for a temperature range.

Solution method: The implementation is based on Allen's method [1] for solving the kinetic equation, allowing for evaluation of temperature-dependent transport properties in metals. As a central output, Allen's electron–phonon transport spectral function is computed, both in the low-temperature limit and in the general case. Electrical resistivity and electronic thermal conductivity are later evaluated using the spectral function data. The code employs Wannier interpolation techniques as implemented in EPW package [2], which interfaces with the Quantum ESPRESSO suite [3] for preliminary ab initio calculations.

Additional comments including restrictions and unusual features: C++17 parallel algorithms based on Intel TBB library are used to handle complex computations and benefit from high-performance computing.

References

[1]
P. B. Allen, New method for solving Boltzmann's equation for electrons in metals, Phys. Rev. B 17 (1978) 3725–3734.
[2]
S. Poncé, E. Margine, C. Verdi, F. Giustino, EPW: electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions, Comput. Phys. Commun. 209 (2016) 116–133.
[3]
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. B. Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, et al., Advanced capabilities for materials modeling with quantum espresso, J. Phys. Condens. Matter 29 (46) (2017) 465901.

查看原文本刊更多论文

SKiES：基于艾伦解玻尔兹曼方程方法的从头计算输运性质的程序

传输特性的精确建模，如电阻率和电子对导热性的贡献，对于理解材料中的电荷和热传输至关重要。我们介绍SKiES，一个使用Allen的最低阶变分近似计算温度相关输运性质的开源代码。与Quantum ESPRESSO从头算包和EPW软件集成，用于电子-声子耦合计算，SKiES利用最大限度地定位万尼尔函数和先进的布里渊区采样技术，包括艾伦的四面体方法，以实现高精度。对银的应用证明了与实验数据的良好一致性，展示了sky在精确和有效的运输特性评估方面的能力。该工具为研究固体中的电子输运现象的研究人员提供了一个强大的框架。程序摘要程序标题：SKiESCPC库链接到程序文件：https://doi.org/10.17632/t45c7kc6gt.1Developer's存储库链接：https://github.com/JLab-MatSci/SKiESLicensing条款：GNU通用公共许可证3.0编程语言：c++， Fortran， cmake外部例程/库：Quantum Espresso v. 7.1， c++ 17标准，Intel TBB库问题的性质：固体材料在温度范围内的第一原理传输性质计算。求解方法：实现基于Allen的方法[1]求解动力学方程，允许评估金属中温度依赖的输运性质。作为中心输出，计算了低温极限和一般情况下的Allen电子-声子输运谱函数。电阻率和电子导热系数随后使用谱函数数据进行评估。该代码采用EPW包[2]中实现的万尼尔插值技术，该技术与Quantum ESPRESSO套件[3]接口，用于初步从头计算。附加注释包括限制和不寻常的特性：c++ 17基于Intel TBB库的并行算法用于处理复杂的计算，并受益于高性能计算。B. Allen，求解金属中电子玻尔兹曼方程的新方法，物理学报。Rev. B 17(1978) 3725-3734。ponc， E. Margine， C. Verdi， F. Giustino， EPW：电子-声子耦合、输运和超导性质的最大定域万尼尔函数，计算机学报。理论物理。[j] .中国农业科学，2016(5):349 - 349。Giannozzi， O. Andreussi， T. Brumme， O. Bunau， M. B. Nardelli， M. Calandra， R. Car， C. Cavazzoni， D. Ceresoli， M. Cococcioni等，量子浓缩咖啡材料建模的高级功能，J.物理学。提供者。物质29(46)(2017)465901。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.