Related papers: Velocity Jumps for Molecular Dynamics
Velocity-encoded MRI is an imaging technique used in different areas to assess flow motion. Some applications include medical imaging such as cardiovascular blood flow studies, and industrial settings in the areas of rheology, pipe flows,…
We have developed a new, very efficient numerical scheme to solve the CR diffusion convection equation that can be applied to the study of the nonlinear time evolution of CR modified shocks for arbitrary spatial diffusion properties. The…
This papers develops a stochastic integration theory with respect to volatility modulated L\'{e}vy-driven Volterra (VMLV) processes. It extends recent results in the literature to allow for stochastic volatility and pure jump processes in…
Continuous-time stochastic systems have attracted a lot of attention recently, due to their wide-spread use in finance for modelling price-dynamics. More recently models taking into accounts shocks have been developed by assuming that the…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
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…
We present, in a unifying way, the main components of three asynchronous event-driven algorithms for simulating physical systems of interacting particles. The first example, hard-particle molecular dynamics, is well-known. We also present a…
This paper presents a novel accelerated distributed algorithm for unconstrained consensus optimization over static undirected networks. The proposed algorithm combines the benefits of acceleration from momentum, the robustness of the…
Massively parallel molecular simulations require pseudorandom number streams that are provably non-overlapping and reproducible across thousands of compute units in parallel computing environments. In the widely used LAMMPS package, the…
A significant drawback of Lagrangian (particle-tracking) reactive transport models has been their inability to properly simulate interactions between solid and liquid chemical phases, such as dissolution and precipitation reactions. This…
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…
Dynamic and continuous jumping remains an open yet challenging problem in bipedal robot control. Real-time planning with full body dynamics over the entire jumping trajectory presents unsolved challenges in computation burden. In this…
In this work, we design quantum algorithms that are more efficient than classical algorithms to solve time-dependent and finite-horizon Markov Decision Processes (MDPs) in two distinct settings: (1) In the exact dynamics setting, where the…
Stochastic, spatial reaction-diffusion simulations have been widely used in systems biology and computational neuroscience. However, the increasing scale and complexity of simulated models and morphologies have exceeded the capacity of any…
Advanced thermostats for molecular dynamics are proposed on the base of the rigorous Langevin dynamics. Because the latter accounts for the subsystem-bath interactions in details, the bath anisotropy and nonuniformity are described via the…
While gradient-based discrete samplers are effective in sampling from complex distributions, they are susceptible to getting trapped in local minima, particularly in high-dimensional, multimodal discrete distributions, owing to the…
We study the transport and the relaxation properties of a molecular supercooled liquid by molecular-dynamics numerical simulations. The focus is on the translational motion. Jump motion is detected. At lower temperature the Stokes-Einstein…
We solve two long standing problems for stochastic descriptions of open quantum system dynamics. First, we find the classical stochastic processes corresponding to non-Markovian quantum state diffusion and non-Markovian quantum jumps in…
Motivated by applications of quantum computers in Gibbs sampling from continuous real-valued functions, we ask whether such algorithms can provide practical advantages for machine learning models trained on classical data and seek measures…