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

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.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Quantum ESPRESSO toward the exascale
• Ab initio theory and modeling of water
• Heat and charge transport in H${}_2$O at ice-giant conditions from ab initio molecular dynamics simulations

Cited by in corpus (7)

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• Temperature- and vacancy-concentration-dependence of heat transport in Li${}_3$ClO from multi-method numerical simulations
• SporTran: a code to estimate transport coefficients from the cepstral analysis of (multivariate) current time series
• Invariance principles in the theory and computation of transport coefficients
• Thermal conductivity of Li${}_3$PS${}_4$ solid electrolytes with ab initio accuracy
• Transport properties in liquids from first principles: the case of liquid water and liquid Argon