Related papers: Invariance principles in the theory and computatio…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
Thermal transport coefficients are independent of the specific microscopic expression for the energy density and current from which they can be derived through the Green-Kubo formula. We discuss this independence in terms of a kind of gauge…
The thermal conductivity of classical multi-component fluids is seemingly affected by the intrinsic arbitrariness in the definition of the atomic energies and it is ill-conditioned numerically, when evaluated from the Green-Kubo theory of…
In this work I revisit the notion of gauge invariance in thermal transport and show, in the simplest and most general possibile terms, why heat conductivity is unaffected by the specific choice of energy density. I provide the minimal and…
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 relevant conserved densities/currents. In this paper we…
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 adiabatic charge flux, which is determined by the atomic velocities and…
A variation principle for mass transport in solids is derived that recasts transport coefficients as minima of local thermodynamic average quantities. The result is independent of diffusion mechanism, and applies to amorphous and…
There had been consensus on what the accurate ac quantum transport theory was until some recent works challenged the conventional wisdom. Basing on the non-equilibrium Green's function formalism for time-dependent quantum transport, we…
Symmetry plays a crucial role in shaping the theories of fundamental forces. For example, general covariance -- the equivalence of all possible coordinate systems of spacetime -- dictates the law of gravity. Here, we extend this concept to…
Gauge invariance is a fundamental principle that must be preserved in quantum transport. However, when a complex potential is incorporated into the Hamiltonian, we find that the current described by the well-established…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
Quantum simulation methods based on density-functional theory are currently deemed unfit to cope with atomic heat transport within the Green-Kubo formalism, because quantum-mechanical energy densities and currents are inherently ill-defined…
The theory of transport phenomena in multicomponent electrolyte solutions is presented here through the integration of continuum mechanics, electromagnetism, and non-equilibrium thermodynamics. The governing equations of irreversible…
In molecular dynamics, transport coefficients measure the sensitivity of the invariant probability measure of the stochastic dynamics at hand with respect to some perturbation. They are typically computed using either the linear response of…
Presently, the main methods for describing a non-equilibrium charge-transporting steady state are based on time-evolving it from the initial zero-current situation. An alternative class of theories would give the statistical non-equilibrium…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
Starting from a general $N$-band Hamiltonian with weak spatial and temporal variations, we derive a low energy effective theory for transport within one or several overlapping bands. To this end, we use the Wigner representation that allows…
We study the lowest order conservation laws in one-dimensional (1D) integrable quantum many-body models (IQM) as the Heisenberg spin 1/2 chain, the Hubbard and t-J model. We show that the energy current is closely related to the first…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…