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

The glassy dynamics in confluent epithelial monolayers is crucial for several biological processes, such as wound healing, embryogenesis, cancer progression, etc. Several experiments have indicated that, unlike particulate systems, the…

We propose a novel active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential (GAP). Our active learning scheme consists of an unsupervised machine…

We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…

Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…

Classical molecular dynamics simulations are a common component of multi-modal analyses from scattering measurements, such as small-angle scattering and diffraction. Users of these experimental techniques often have no formal training in…

The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…

The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…

With molecular dynamics simulations of a fluid mixture of classical particles interacting with pair-wise additive Weeks-Chandler-Andersen potentials, we consider the time series of particle displacements and thereby determine distributions…

We have identified ultra-cold atoms in magneto-optical double-well potentials as a very clean setting in which to study the quantum and classical dynamics of a nonlinear system with multiple degrees of freedom. In this system, entanglement…

Dynamical equations in generalized hydrodynamics (GHD), a hydrodynamic theory for integrable quantum systems at the Euler scale, take a rather simple form, even though an infinite number of conserved charges are taken into account. We show…

We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…

The stability analysis of a generalized Dicke model, in the semi-classical limit, describing the interaction of a two-species Bose-Einstein condensate driven by a quantized field in the presence of Kerr and spontaneous parametric processes…

We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…

We analyze the coherent multi-mode dynamics of a system of coupled atomic and molecular Bose gases. Starting from an atomic Bose-Einstein condensate with a small thermal component, we observe a complete depletion of the atomic and molecular…

Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable…

Recent experimental realizations of uniform confining potentials for ultracold atoms make it possible to create quantum acoustic resonators and explore nonequilibrium dynamics of quantum field theories. These systems offer a promising new…

We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…

We study the classical mechanics and dynamics of particles that retains some memory of quantum statistics. Our work builds on earlier work on the statistical mechanics and thermodynamics of such particles. Starting from the effective…

Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…

We compare a newly developed hybrid simulation method which combines classical molecular dynamics (MD) and computational fluid dynamics (CFD) to a simulation consisting only of molecular dynamics. The hybrid code is composed of three…