相关论文: Coupling a reactive potential with a harmonic appr…

We use computer simulation to investigate the topology of the potential energy $V(\{{\bf R}\})$ and to search for doublewell potential's (DWP) in a model glass . By a sequence of Newtonian and dissipative dynamics we find different minima…

Understanding the complex viscoelastic properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for the topological constraints in…

A soft ellipsoid contact potential model for a pair of biaxial ellipsoidal molecules is proposed which considers the configuration dependent energy anisotropy explicitly along with their geometrical aspects. We performed Molecular Dynamics…

Mesoscale simulations of woven composites using parameterized analytical geometries offer a way to connect constituent material properties and their geometric arrangement to effective composite properties and performance. However, the…

A variety of high-energy astrophysical phenomena are powered by the release -- via magnetic reconnection -- of the energy stored in oppositely directed fields. Single-fluid resistive magnetohydrodynamic (MHD) simulations with uniform…

A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…

An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters…

Accurately modeling chemical reactions at the atomistic level requires high-level electronic structure theory due to the presence of unpaired electrons and the need to properly describe bond breaking and making energetics. Commonly used…

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral…

Molecular dynamics (MD) is a widely-used tool for simulating the molecular and materials properties. It is a common wisdom that molecular dynamics simulations should obey physical laws and, hence, lots of effort is put into ensuring that…

A simple model of a two-mode non-resonant parametric amplifier is studied with special regard to non-classical features such as revivals and squeezing. The methods used apply for an arbitrary pump parameter. Detailed analytical and explicit…

In this paper, we propose a hybrid MPC local planner that uses a learning-based approximation of a time-varying safe set, derived from local observations and applied as the MPC terminal constraint. This set can be represented as a…

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…

Model-based safety analysis approaches aim at finding critical failure combinations by analysis of models of the whole system (i.e. software, hardware, failure modes and environment). The advantage of these methods compared to traditional…

As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…

We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…

The complexities of today's materials simulations demand computer codes which are both powerful and highly flexible. A researcher should be able to readily choose different geometries, different materials and different algorithms without…

Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important. Here, a path integral based non-equilibrium ring polymer…

We show how a single, harmonically trapped atom in a tailored magnetic field can be used for simulating the effects of a broad class of non-abelian gauge potentials. We demonstrate how to implement Rashba or Linear-Dresselhaus couplings, or…

Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…