Related papers: Molecular dynamics study of a classical two-dimens…
The correlation buildup and the formation dynamics of the shell structure in a spherically confined one-component plasma are studied. Using Langevin dynamics simulations the relaxation processes and characteristic time scales and their…
We study the consequences of Coulomb interactions on a system undergoing a putative first order phase transition. In two dimensions (2D), near the critical density, the system is universally unstable to the formation of new intermediate…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We have investigated by molecular dynamics method the influence of a finite number of particles used in computer simulations on fluctuations of thermodynamic properties. As a case study, we used the two-dimensional Lennard-Jones system. 2D…
We provide a statistical and correlational analysis of the spatial and energetic properties of equilibrium configurations of a few-body system of two to eight equally charged classical particles that are confined on a one-dimensional…
We investigate hard ellipsoids of revolution in a parameter regime where no long range nematic order is present but already finite size domains are formed which show orientational order. Domain formation leads to a substantial slowing down…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
We study a LiCs strongly-interacting molecular gas loaded into an one-dimensional optical lattice at quarter filling. The molecules are in the lowest electronic and vibrational state, $X^{1}\Sigma$ ($\nu=0$). Due to the large intermolecular…
Molecular polaritons have become an emerging platform for remotely controlling molecular properties through strong light-matter interactions. Herein, a semiclassical approach is developed for describing molecular polaritons by…
Semi-empirical molecular dynamics is used to simulate several gaseous atomic hydrogen interactions with hydrocarbon grains in space: recoil, adsorption, diffusion, chemisorption and recombination into molecular hydrogen. Their probabilities…
Using molecular dynamics simulation, we investigate transport properties of a classical two-dimensional electron system confined in a microchannel with a narrow constriction. As a function of the confinement strength of the constriction,…
Energy transfer through quantum coherences plays an essential role in diverse natural phenomena and technological applications, such as human vision, light-harvesting complexes, quantum heat engines, and quantum information and computing.…
Two-dimensional classical cluster of particles interacting through a screened Coulomb potential is studied. This system can be used as a model for "dusty particles" in high-frequency discharge plasma. For systems consisting of N = 2 - 40…
The absence of thermalization in certain isolated many-body systems is of great fundamental interest. Many-body localization (MBL) is a widely studied mechanism for thermalization to fail in strongly disordered quantum systems, but it is…
We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…
Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity…
In this paper we study the controllability problem for a symmetric-top molecule, both for its classical and quantum rotational dynamics. The molecule is controlled through three orthogonal electric fields interacting with its electric…
Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…