Quantum simulation methods based on electronic-structure theory are deemed unfit to cope
with atomic heat transport within the Green–Kubo formalism, because quantum-mechanical …

Abstract The Green-Kubo theory of thermal transport has long been considered
incompatible with modern simulation methods based on electronic-structure theory, because …

In this work, we elaborate on two recently discovered invariance principles, according to
which transport coefficients are, to a large extent, independent of the microscopic definition …

Abstract According to the Green–Kubo theory of linear response, the conductivity of an
electronically gapped liquid can be expressed in terms of the time correlations of the …

Thermal and other transport coefficients were recently shown to be largely independent of
the microscopic representation of the energy (current) densities or, more generally, of the …

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 …

The simulation of heat transport and the estimation of thermal conductivity in glasses is of
crucial importance for many technological applications, ranging from thermal insulation to …

Computer simulations of molecules and materials are an indispensable tool for physics,
chemistry, and materials science. A wide range of methods are available for this task: On …