Related papers: Seebeck coefficient of ionic conductors from Bayes…
We present a new formulation of the correlated electron-ion dynamics (CEID) by using equations of motion for nonequilibrium Green's functions, which generalizes CEID to a general nonequilibrium statistical ensemble that allows for a…
The linearized Boltzmann equation is considered to describe small spatial perturbations of the homogeneous cooling state. The corresponding macroscopic balance equations for the density, temperature, and flow velocity are derived from it as…
We propose a microscopic approach describing the interaction of an ideal gas of hydrogenlike atoms with a weak electromagnetic field. This approach is based on the Green-function formalism and an approximate formulation of the method of…
This study analyzes thermoelectric properties of a one-dimensional random conductor which shows localization effects and simultaneously includes resonant scatterers yielding sharp conductance resonances. These sharp features give rise to a…
We investigate nonequilibrium effects in the transport of interacting electrons in quantum conductors, proposing the nonlocal thermoelectric response as a direct indicator of the presence of interactions, nonthermal states and the effect of…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
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 the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
The physics program of future lepton colliders such as the ILC, will benefit from a jet energy resolution in the range 3-4%. The International Large Detector (ILD) reaches this goal over a large range of jet energies. In this paper, we…
Electrostatic correlations and variable permittivity of electrolytes are essential for exploring many chemical and physical properties of interfaces in aqueous solutions. We propose a continuum electrostatic model for the treatment of these…
Equilibrium molecular dynamics simulations are used to calculate the thermal conductivity of the one component plasma (OCP) via the Green-Kubo formalism over a broad range of Coulomb coupling strength, $0.1\le\Gamma\le180$. These…
In this work, we present a model-independent method to quantify the non-Gaussian fluctuations in the observable distributions, which are assessed by the difference between the measured observable distributions and reconstructed observable…
Correlated anion and cation motion can significantly reduce the overall ion conductivity in electrolytes versus the ideal conductivity calculated based on the diffusion constants alone. Using coarse-grained molecular dynamics simulations,…
This study presents a Bayesian spectral density approach for identification and uncertainty quantification of flutter derivatives of bridge sections utilizing buffeting displacement responses, where the wind tunnel test is conducted in…
A new approach is developed to calculate temperature dependent Seebeck coefficient of heavily doped systems by using Boltzmann transport theory and electron density of states (DOS) obtained from density functional calculations. This…
Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in…
Transport coefficients of causal dissipative relativistic fluid dynamics (CDR) are studied in quenched lattice simulations. CDR describes the behavior of relativistic non-Newtonian fluids in which the relaxation time appears as a new…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…
We use the stochastic limit method to study long time quantum dynamics of a test particle interacting with a dilute Bose gas. The case of arbitrary form-factors and an arbitrary, not necessarily equilibrium, quasifree low density state of…