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

Published: 17 August 2021| Version 1 | DOI: 10.17632/c6wxkvy4z3.1
Contributors:
,
,
,

Description

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.

Files

Categories

Condensed Matter Physics, Computational Physics, Molecular Dynamics, Heat Conduction

License