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

Aris Marcolongo; Riccardo Bertossa; Davide Tisi; Stefano Baroni

doi:10.1016/j.cpc.2021.108090

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arXiv · 2104.06383

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

Aris Marcolongo·Riccardo Bertossa·Davide Tisi·Stefano Baroni

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Abstract

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 QE suite of computer codes for quantum mechanical materials modelling, which is being made publicly available.

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Aris Marcolongo, Riccardo Bertossa, Davide Tisi, Stefano Baroni. 2021-04-13. QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles. https://doi.org/10.1016/j.cpc.2021.108090

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