Related papers: A multi $k$-point nonadiabatic molecular dynamics …
This study combines broadband dielectric spectroscopy (BDS) experiments with molecular dynamics (MD) simulations to investigate the influence of nanoparticle (NP) inclusions on pretransitional phenomena in a liquid crystal (LC) host. We…
In this article, we propose a Frozen Gaussian Sampling (FGS) algorithm for simulating nonadiabatic quantum dynamics at metal surfaces with a continuous spectrum. This method consists of a Monte-Carlo algorithm for sampling the initial wave…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
Topological materials hold great promise for developing next-generation devices with transport properties that remain resilient in the presence of local imperfections. However, their susceptibility to thermal noise has posed a major…
Localized heating of a gas by intense laser pulses leads to interesting acoustic, hydrodynamic and optical effects with numerous applications in science and technology, including controlled wave guiding and remote atmosphere sensing.…
With the path integral approach, the thermal average in a multi-electronic-state quantum systems can be approximated by the ring polymer representation on an extended configuration space, where the additional degrees of freedom are…
This work expands on our recently introduced low Mach enthalpy method [1] for simulating the melting and solidification of a phase change material (PCM) alongside (or without) an ambient gas phase. The method captures PCM's volume change…
The detailed mechanism of bonding in the cold spray process has remained elusive for both experimental and theoretical parties. Adiabatic shear instability and hydrodynamic plasticity models have been so far the most popular explanations.…
Matter described by Quantum Chromodynamics (QCD), the theory of strong interactions, may undergo phase transitions when its temperature and the chemical potentials are varied. QCD at finite temperature is studied in the laboratory by…
A system with equal number of positive and negative charges confined in a box with a small but finite thickness is modeled as a function of temperature using mesoscale numerical simulations, for various values of the charges. The Coulomb…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
We develop a dynamical theory of heat transfer between two nano systems. In particular, we consider the resonant heat transfer between two nanoparticles due to the coupling of localized surface modes having a finite spectral width. We model…
Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics.…
When exploring new materials for their potential in (opto)electronic device applications, it is important to understand the role of various carrier interaction and scattering processes. Research on transition metal dichalcogenide (TMD)…
In this work, we formulate a theoretical model based on a cellular automaton (CA) to study thermal transport in low-dimensional nanostructures across ballistic, diffusive, and transition regimes. Unlike computationally intensive methods…
The damping of surface plasmons generates hot carriers, which holds promise for photoelectric conversion and photocatalysis. Recent studies have revealed the nonequilibrium characters of the plasmonic hot carriers and their nonadiabatic…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…