QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles,Computer Physics Communications

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QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-07-21 , DOI: 10.1016/j.cpc.2021.108090
Aris Marcolongo ₁ , Riccardo Bertossa ₂ , Davide Tisi ₂ , Stefano Baroni _{2,

3}

Affiliation

We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theory. This expression can be used to estimate the heat conductivity from equilibrium ab initio molecular dynamics, using the Green-Kubo linear response theory of transport coefficients. Our expression is implemented in an open-source component of the Quantum ESPRESSO suite of computer codes for quantum mechanical materials modeling, which is being made publicly available.

Program summary

Program title: QEHeat

CPC Library link to program files: https://doi.org/10.17632/c6wxkvy4z3.1

Licensing provisions: GPLv3

Programming language: Fortran

Nature of problem: The computation of thermal transport coefficients via equilibrium molecular dynamics and the Green-Kubo theory of linear response requires the definition of a heat-flux describing the instantaneous flow of energy. When considering predictive first-principles methods, a definition of the heat-flux compatible with density-functional theory is required [1]. The evaluation of such a heat flux requires an extension of state-of-the-art atomic simulation codes.

Solution method: This work describes in detail the numerical implementation of the adiabatic energy current derived in Refs. [1, 2] and makes it available to the users of the Quantum ESPRESSO suite of computer codes [3]. Used in conjunction with the cp.x code, to perform Car-Parrinello ab initio molecular dynamics, and the SPORTRAN post-processing tool for data analysis [4–6], the program allows to estimate heat transport coefficients in extended systems entirely from first principles. The new code provides as well to developers a modular and easily extendable framework to evaluate time derivatives of electronic properties (e.g. electronic densities or potentials) via a finite difference approach.

References

[1]

A. Marcolongo, P. Umari, S. Baroni, Nat. Phys. 12 (2016) 80.

[2]

W. Andreoni, S. Yip (Eds.), in: Handbook of Materials Modeling. Applications: Current and Emerging Materials, 2nd ed., Springer, 2018, Chap. 12-1, https://arxiv.org/abs/1802.08006.

[3]

P. Giannozzi et al., J. Phys. Condens. Matter 21 (2009) 395502;

P. Giannozzi et al., J. Phys. Condens. Matter 29 (2017) 465901;

P. Giannozzi et al., J. Chem. Phys. 152 (2020) 154105.

[4]

L. Ercole, A. Marcolongo, S. Baroni, Sci. Rep. 7 (2017) 15835.

[5]

R. Bertossa, F. Grasselli, L. Ercole, S. Baroni Phys. Rev. Lett. 122 (2019) 255901.

[6]

L. Ercole, R. Bertossa, S. Bisacchi, S. Baroni, SporTran: a code to estimate transport coefficients from the cepstral analysis of a multi-variate current stationary time series, https://github.com/lorisercole/sportran, 2017–2021.

中文翻译：

QEHeat：用于从第一原理计算热传输系数的开源能量通量计算器

我们详细介绍了扩展系统中绝热能量通量表达式的理论和数值实现，该表达式源自密度泛函理论。该表达式可用于使用传输系数的 Green-Kubo 线性响应理论，从平衡ab initio分子动力学估计热导率。我们的表达式是在用于量子力学材料建模的Quantum ESPRESSO计算机代码套件的开源组件中实现的，该组件正在公开发布。

程序概要

节目名称： QEHeat

CPC 库程序文件链接： https : //doi.org/10.17632/c6wxkvy4z3.1

许可条款： GPLv3

编程语言：Fortran

问题的性质：通过平衡分子动力学和 Green-Kubo 线性响应理论计算热传输系数需要定义描述能量瞬时流动的热通量。在考虑预测性第一性原理方法时，需要与密度泛函理论兼容的热通量定义 [1]。对这种热通量的评估需要扩展最先进的原子模拟代码。

求解方法：这项工作详细描述了参考文献中导出的绝热能流的数值实现。[1, 2] 并使其可供Quantum ESPRESSO计算机代码套件 [3] 的用户使用。与cp.x代码结合使用，以执行 Car-Parrinello ab initio 分子动力学，以及用于数据分析的SPORTRAN后处理工具 [4-6]，该程序允许从一开始就完全估计扩展系统中的热传递系数原则。新代码还为开发人员提供了一个模块化且易于扩展的框架，以通过有限差分方法评估电子特性（例如电子密度或电势）的时间导数。