相关论文: Comparative classical and ab initio Molecular Dyna…

We introduce a hybrid method for dielectric-metal composites that describes the dynamics of the metallic system classically whilst retaining a quantum description of the dielectric. The time-dependent dipole moment of the classical system…

The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…

An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…

Molecular dynamics simulation study based on the EAM potential is carried out to investigate the effect of pressure on the rapid solidification of Aluminum. The radial distribution function is used to characterize the structure of the Al…

Classical molecular-dynamics simulations (CMDS) have been conducted to investigate one of the main mechanism responsible for absorption of radiation by matter namely stimulated inverse bremsstrahlung. CMDS of two components plasmas…

In this work, we use molecular dynamics simulations to study the thermodynamics, structure and dynamics of the Li$_2$CO$_3$-K$_2$CO$_3$ (62:38 mol%) eutectic mixture. We present a new classical non-polarizable force field for this molten…

We propose a model for the description of strongly interacting quarks and gluon quasiparticles at $T=(1-3)T_c$, as a classical and nonrelativistic colored Coulomb gas. The sign and strength of the inter-particle interactions are fixed by…

Establishing the composition-structure-property relationships for amorphous materials is critical for many important natural and engineering processes, including the dissolution of highly complex volcanic glasses. In this investigation, we…

Germanium dioxide ($GeO_2$) is a chemical analogue of $SiO_2$. Furthermore, it is also to some extent a structural analogue, as the low and high-pressure short-range order (tetrahedral and octahedral) is the same. However, a number of…

We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…

The classical dynamics of particles with (non-)abelian charges and spin moving on curved manifolds is established in the Poisson-Hamilton framework. Equations of motion are derived for the minimal quadratic Hamiltonian and some extensions…

In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…

In this paper we develop a direct simulation Monte Carlo (DSMC) method for simulating highly nonequilibrium dynamics of nearly degenerate ultra-cold gases. We show that our method can simulate the high-energy collision of two thermal clouds…

The binary hard-sphere mixture is one of the simplest representations of a many-body system with competing time and length scales. This model is relevant to fundamentally understand both the structural and dynamical properties of materials,…

Classical molecular-dynamics simulations (CMDS) have been conducted to investigate the non-Maxwellian behavior of a weakly coupled plasma submitted to the inverse bremsstrahlung heating of laser irradiation. It is the so called Langdon…

Recent years have seen a rapid increase of interest in dense active materials, which, in the disordered state, share striking similarities with conventional passive glass-forming matter. For such passive glassy materials, it is well…

We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…

The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…

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…

Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…