相关论文: A New Time-Reversible Integrator for Molecular Dyn…

-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…

The present work is devoted to introduce the backward Euler based modular time filter method for MHD flow. The proposed method improves the accuracy of the solution without a significant change in the complexity of the system. Since time…

We develop an explicit, second-order, variational time integrator for full body dynamics that preserves the momenta of the continuous dynamics, such as linear and angular momenta, and exhibits near-conservation of total energy over…

In this study, a recursive solution technique in conjunction with generalized integrating factors is presented and applied to address first and second order linear differential equations. This approach demonstrates practical utility in…

In Molecular Dynamics (MD), the forces applied to atoms derive from potentials which describe the energy of bonds, valence angles, torsion angles, and Lennard-Jones interactions of which molecules are made. These de finitions are classic;…

This paper investigates the equations of motion for a relativistic charged particle in a general magnetic field. By reformulating the dynamics in four-dimensional spacetime and separating the linear and nonlinear parts, we construct an…

Molecular dynamics (MD) simulation is essential for various scientific domains but computationally expensive. Learning-based force fields have made significant progress in accelerating ab-initio MD simulation but are not fast enough for…

We have proposed new algorithms for the numerical integration of the equations of motion for classical spin systems. In close analogy to symplectic integrators for Hamiltonian equations of motion used in Molecular Dynamics these algorithms…

Molecular dynamics is based on solving Newton's equations for many-particle systems that evolve along complex, highly fluctuating trajectories. The orbital instability and short-time complexity of Newtonian orbits is in sharp contrast to…

Dynamical low-rank approximation in the Tucker tensor format of given large time-dependent tensors and of tensor differential equations is the subject of this paper. In particular, a discrete time integration method for rank-constrained…

Solving for charged particle motion in electromagnetic fields (i.e. the particle pushing problem) is a computationally intensive component of particle-in-cell (PIC) methods for plasma physics simulations. This task is especially challenging…

Numerical solutions to Newton's equations of motion for chaotic self gravitating systems of more than 2 bodies are often regarded to be irreversible. This is due to the exponential growth of errors introduced by the integration scheme and…

A new symplectic time-reversible algorithm for numerical integration of the equations of motion in magnetic liquids is proposed. It is tested and applied to molecular dynamics simulations of a Heisenberg spin fluid. We show that the…

We present a simple algorithm to switch between $N$-body time integrators in a reversible way. We apply it to planetary systems undergoing arbitrarily close encounters and highly eccentric orbits, but the potential applications are broader.…

In this paper, we analyze and provide numerical illustrations for a moving finite element method applied to convection-dominated, time-dependent partial differential equations. We follow a method of lines approach and utilize an underlying…

Several integration schemes exits to solve the equations of motion of the $N$-body problem. The Lie-integration method is based on the idea to solve ordinary differential equations with Lie-series. In the 1980s this method was applied for…

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…

First-order variational equations are widely used in N-body simulations to study how nearby trajectories diverge from one another. These allow for efficient and reliable determinations of chaos indicators such as the Maximal Lyapunov…

The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn--Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches,…

A recent article in J. Chem. Phys. argues that the two algorithms, the velocity-Verlet, and position-Verlet integrators, commonly used in Molecular Dynamics (MD) simulations, are different \cite{Ni2024}. But not only are the two algorithms…