Related papers: A multi $k$-point nonadiabatic molecular dynamics …
In recent demonstrations of the quantum charge-coupled device (QCCD) computer architecture, circuit times are dominated by cooling. Some motional modes of multi-ion crystals take orders-of-magnitude longer to cool than others because of low…
A one-dimensional nano-metric-thin cell (NC) filled with potassium metal has been built and used to study optical atomic transitions in external magnetic fields. These studies benefit from the remarkable features of the NC allowing one to…
Nano-scale fluid transport has vast applications spanning from water desalination to biotechnology [1,2]. It is possible to pump fluids in nano-conduits using pressure gradients [3], thermal methods [4], electric [5,6] and magnetic fields…
In this letter, using energy transfers, we demonstrate a route to thermalization in an isolated ensemble of realistic gas particles. We performed a grid-free classical molecular dynamics simulation of two-dimensional Lenard-Jones gas. We…
In recent years, plasmonic nanocavities have emerged as powerful tools for controlling and enhancing light-matter interactions at the nanoscale. This study explores the role of plasmonic nanocavities in manipulating nonadiabatic dynamics,…
We demonstrate the emergence of nonreciprocal superradiant phase transitions and novel multicriticality in a cavity quantum electrodynamics (QED) system, where a two-level atom interacts with two counter-propagating modes of a…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
Heat transfer between a silver nanoparticle and surrounding water has been studied using molecular dynamics (MD) simulations. The thermal conductance (Kapitza conductance) at the interface between a nanoparticle and surrounding water has…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
We specify a tractable transport model with thermodynamic properties close to those expected for the strongly interacting matter. In particular, at high temperatures, the matter undergoes a phase transition, such as to the quark-gluon…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
We investigate the dynamical control of the heat flux exchanged in near-field regime between a membrane made with a phase-change material and a substrate when the temperature of the membrane is tuned around its critical value. We show that…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Studying nanoscale dynamics is essential for understanding quantum materials and advancing quantum chip manufacturing. Still, it remains a major challenge to measure non-equilibrium properties such as current and dissipation, and their…
We describe an approach based on non-equilibrium molecular dynamics (NEMD) simulations to calculate the ionic mobility of solid ion conductors such as solid electrolytes from first-principles. The calculations are carried out in finite…
We report on a novel approach to dynamic compression of materials that bridges the gap between previous static- and dynamic- compression techniques, allowing to explore a wide range of pathways in the pressure-temperature space. By…
We address an inverse problem in modeling holographic superconductors. We focus our research on the critical temperature behavior depicted by experiments. We use a physics-informed neural network method to find a mass function $M(F^2)$,…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
The phase transition kinetics in three phase systems was investigated using the numerically efficient cell dynamics method. A phasefield model with a simple analytical free energy and single order parameter was used to study the kinetics…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…