Related papers: Polynomial propagators for classical molecular dyn…

Metastability is a common obstacle to performing long molecular dynamics simulations. Many numerical methods have been proposed to overcome it. One method is parallel replica dynamics, which relies on the rapid convergence of the underlying…

We propose a fast method for the calculation of short-range interactions in molecular dynamics simulations. The so-called random-batch list method is a stochastic version of the classical neighbor-list method to avoid the construction of a…

Computer simulation of the time evolution in a classical system is a standard numerical method, used in numerous scientific articles in Natural Science. Almost all the simulations are performed by discrete Molecular Dynamics (MD). The…

In molecular dynamics, penalized overdamped Langevin dynamics are used to model the motion of a set of particles that follow constraints up to a parameter $\varepsilon$. The most used schemes for simulating these dynamics are the Euler…

Simulating time evolution of generic quantum many-body systems using classical numerical approaches has an exponentially growing cost either with evolution time or with the system size. In this work, we present a polynomially scaling hybrid…

A quantum mechanical description of particle propagation on the discrete spacetime of a causal set is presented. The model involves a discrete path integral in which trajectories within the causal set are summed over to obtain a particle…

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…

We propose a highly efficient mixed quantum-classical molecular dynamics scheme based on a solution of the quantum-classical Liouville equation (QCLE). By casting the equations of motion for the quantum subsystem and classical bath degrees…

In this series of eight papers we present the applications of methods from wavelet analysis to polynomial approximations for a number of accelerator physics problems. In this part we consider a model for spin-orbital motion: orbital…

In this and subsequent paper arXiv:1011.5185 we develop a recursive approach for calculating the short-time expansion of the propagator for a general quantum system in a time-dependent potential to orders that have not yet been accessible…

Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…

The quantum dynamics of an ensemble of interacting electrons in an array of random scatterers is treated using a new numerical approach for the calculation of average values of quantum operators and time correlation functions in the Wigner…

Vlasov equations model the dynamics of plasma in the collisionless regime. A standard approach for numerically solving the Vlasov equation is to operator split the spatial and velocity derivative terms, allowing simpler time-stepping…

Unions of graph Fourier multipliers are an important class of linear operators for processing signals defined on graphs. We present a novel method to efficiently distribute the application of these operators to the high-dimensional signals…

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,…

In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…

We present a pedagogical work-in-progress. This textbook aims to introduce Hilbert space representations for quantum and classical dynamics, outlining the mathematical foundations, practical guidance, and Python implementation of dynamical…

The next generation of force fields for molecular dynamics will be developed using a wealth of data. Training systematically with experimental data remains a challenge, however, especially for machine learning potentials. Differentiable…

The Stoermer-Verlet-leapfrog group of integrators commonly used in molecular dynamics simulations has long become a textbook subject and seems to have been studied exhaustively. There are, however, a few striking effects in performance of…

New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…