Related papers: Ab-Initio Simulation of Field Evaporation
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Electrochemical interfaces are of fundamental importance in electrocatalysis, batteries, and metal corrosion. Finite-field methods are one of most reliable approaches for modeling electrochemical interfaces in complete cells under realistic…
Simulating photo-dissociation processes is a challenging task when the number of states involved is significantly large. We present an ab-initio quantum model for strong field photo-dissociation processes which incorporates rotational…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Electron evaporation plays an important role in the electron temperature evolution and thus expansion rate in low-density ultracold plasmas. In addition, evaporation is useful as a potential tool for obtaining colder electron temperatures…
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first order first transitions there is an interplay between…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only give limited information without much insight into the…
We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
Recently, we have experimentally demonstrated a continuous loading mechanism for an optical dipole trap from a guided atomic beam [1]. The observed evolution of the number of atoms and temperature in the trap are consequences of the unusual…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
We present a new formulation of ab initio molecular dynamics which exploits the efficiency of plane waves in adaptive curvilinear coordinates, and thus provides an accurate treatment of first-row elements. The method is used to perform a…
Using previous experimental data of diffusion in metallic alloys, we obtain real values for an interpolation parameter introduced in a mean-field theory for diffusion with interaction. Values of order 1 were found as expected, finding…
We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville von-Neumann…
Due to critical environmental and technological issues, there is a pressing need to switch from current refrigeration methods based on compression of gases to novel solid-state cooling technologies. Solid-state cooling is based on the…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
Droplet nucleation and evaporation are ubiquitous in nature and many technological applications, such as phase-change cooling and boiling heat transfer. So far, the description of these phenomena at the molecular scale has posed challenges…