相关论文: Car-Parrinello Molecular Dynamics With A Sinusoida…

A fitting scheme is proposed to obtain effective potentials from Car-Parrinello molecular dynamics (CPMD) simulations. It is used to parameterize a new pair potential for silica. MD simulations with this new potential are done to determine…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

The theory underlying the Car-Parrinello extended-lagrangian approach to {\em ab initio} molecular dynamics (CPMD) is reviewed and reexamined using 'heavy' ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not…

Periodically driven dynamics of a particle moving in the field Coulomb plus confining potential is treated for one and three dimensional cases. Critical value of the external field strength at which chaotization will occur is evaluated…

Using molecular dynamics simulations, we study particle-transport in a system of interacting colloidal particles on a ring, where the system is driven by a time-dependent external potential, moving along the ring. We consider two driving…

We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We firstly show how to implement constant-potential, Dirichlet, boundary…

Ab-initio molecular dynamics (AIMD) is a powerful tool to simulate physical movements of molecules for investigating properties of materials. While AIMD is successful in some applications, circumventing its high computational costs is…

We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…

This article investigates a novel electrophoretic molecular communication mechanism that utilizes a time-varying electric field, which induces time-varying molecule velocities and in turn improves communication performance. For a sinusoidal…

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field…

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom…

The path integral Lindblad dynamics (PILD) method [A. Bose, J. Phys. Chem. Lett. 15(12), 3363-3368 (2024)] had been introduced as a way of incorporating the impact of certain empirical processes like pumps and drains on the dynamics of…

Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio…

In this paper, we show how the motion of physical fields, in particular the electromagnetic potential, is connected with the choice of a space and time decomposition of the background spacetime manifold. The relation of the field dynamics…

Resistive switching devices emerged a huge amount of interest as promising candidates for non-volatile memories as well as artificial synapses due to their memristive behavior. The main physical and chemical phenomena which define their…

The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…

We study the simplest terms that need to be included in active field theories to couple them to external potentials. To do so, we consider active Brownian particles and implement a systematic perturbative expansion in the particle…

We present a dynamical framework for modeling the motion of point-like charged particles, with or without mass, in general external electromagnetic fields. A key feature of this formulation is the treatment of time coordinate as a dynamical…

Second-generation Car--Parrinello \textit{ab initio} molecular dynamics (CP2G AIMD) combines a Born--Oppenheimer-like nuclear equation of motion with a predictor-corrector propagation of the one-particle density matrix and a modified…

We calculate the Equation of State of a quark system interacting through a phenomenological potential: the Richardson's potential, at finite baryon density and zero temperature. In particular we study three different cases with different…