Related papers: Mass-zero constrained molecular dynamics for elect…
We develop a model for a driven cell- or artificial membrane in an electrolyte. The system is kept far from equilibrium by the application of a DC electric field or by concentration gradients, which causes ions to flow through specific…
Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations is adapted to the most recent shadow potential formulations of extended Lagrangian Born-Oppenheimer molecular dynamics, including…
We study the statistical properties of currents in two particular systems of capacitively coupled parallel transport channels. In the first system, each transport channel contains a single quantum dot in contact with two electron…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We study the Coulomb blockade in a chaotic quantum dot connected to a lead by a single channel at nearly perfect transmission. We take into account quantum fluctuations of the dot charge and a finite level spacing for electron states within…
We use machine learning to enable large-scale molecular dynamics (MD) of a correlated electron model under the Gutzwiller approximation scheme. This model exhibits a Mott transition as a function of on-site Coulomb repulsion $U$. The…
Understanding how to structure a porous electrode to facilitate fluid, mass, and charge transport is key to enhance the performance of electrochemical devices such as fuel cells, electrolyzers, and redox flow batteries (RFBs). Using a…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
Electrokinetic transport phenomena can strongly influence the behaviour of macromolecules and colloidal particles in solution, with applications in, e.g., DNA translocation through nanopores, electro-osmotic flow in nanocapillaries, and…
Recent advances in time-resolved cathodoluminescence have enabled ultrafast studies of single emitters in quantum materials with femtosecond temporal resolution. Here, we develop a quantum theory modeling the dynamics of free electrons…
We study the dynamics of quantum excitations inside macromolecules which can undergo conformational transitions. In the first part of the paper, we use the path integral formalism to rigorously derive a set of coupled equations of motion…
We present a new hybrid lattice-Boltzmann and Langevin molecular dynamics scheme for simulating the dynamics of suspensions of spherical colloidal particles. The solvent is modeled on the level of the lattice-Boltzmann method while the…
We analyze the full-counting statistics of the electric heat current flowing in a two-terminal quantum conductor whose temperature is probed by a third electrode ("probe electrode"). In particular we demonstrate that the cumulant-generating…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
Understanding and actively controlling the spatio-temporal dynamics of non-equilibrium electron clouds is fundamental for the design of light and electron sources, novel high-power electronic devices, and plasma-based applications. However,…
We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Statistical properties of the electron transport flowing through nanostructures are strongly influenced by the interactions, geometry of the system and/or by type of the external electrodes. These factors affect not only the average current…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…