相关论文: Constant-temperature molecular-dynamics algorithms…

In this paper we introduce simplified, combinatorially exact formulas that arise in the vortex interaction model found in (Nagem, et al., SIAM J. Appl. Dyn. Syst. 2009). These combinatorial formulas allow for the efficient implementation…

This is the second part to our companion paper [18]. Herein, we generalize to two space dimensions the C-method developed in [20,18] for adding localized, space-time smooth artificial viscosity to nonlinear systems of conservation laws that…

This article proposes a novel thermostat applicable to any particle-based dynamic simulation. Each pair of particles is thermostated either (with probability P) with a pairwise Lowe-Andersen thermostat, or (with probability 1-P) with a…

A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nos\`e-Hoover chain (constant temperature)…

Atomistic simulations of heat transport in complex materials are costly and hard to converge. This has led to the development of several noise-reduction techniques applicable to equilibrium molecular-dynamics (MD) simulations. We analyze…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

Molecular Dynamics is applied to Ferroelectric Perovskites in the framework of a first-principles derived effective Hamiltonian (Zhong, Vanderbilt, Rabe, Phys. Rev. Lett. {\bf 73} (1994), 1861). The degrees of freedom, that obey the Newton…

A new configurational temperature thermostat suitable for molecules with holonomic constraints is derived. This thermostat has a simple set of motion equations, can generate the canonical ensemble in both position and momentum space, acts…

Various kinds of Ising machines based on unconventional computing have recently been developed for practically important combinatorial optimization. Among them, the machines implementing a heuristic algorithm called simulated bifurcation…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…

Simulated tempering is popular method of allowing MCMC algorithms to move between modes of a multimodal target density {\pi}. One problem with simulated tempering for multimodal targets is that the weights of the various modes change for…

Despite its widespread use in materials science, conventional molecular dynamics (MD) simulations are severely constrained by timescale limitations. To address this shortcoming, we propose an empirical formulation of accelerated MD method,…

This report summarizes the major progresses to develop the dynamic core for next-generation atmospherical model for both numerical weather prediction and climate simulation. The numerical framework is based on a general formulation,…

Simulation of a quantum many-body system at finite temperatures is crucially important but quite challenging. Here we present an experimentally feasible quantum algorithm assisted with continuous-variable for simulating quantum systems at…

Discovering constants of motion is meaningful in helping understand the dynamical systems, but inevitably needs proficient mathematical skills and keen analytical capabilities. With the prevalence of deep learning, methods employing neural…

A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…

A two-temperature magnetohydrodynamic (MHD) model, which evolves the electron and ion temperatures separately, is implemented in the PSI-Tet code and used to model plasma dynamics in the HIT-SI experiment. When compared with…

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 present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…