Related papers: NVU dynamics. III. Simulating molecules at constan…
An effective computer program for three dimensional relativistic hydrodynamical model has been developed. It implements a new approach to the early hot phase of relativistic heavy-ion collisions. The computer program simulates time-space…
We introduce (U)NFV, a modular neural network architecture that generalizes classical finite volume (FV) methods for solving hyperbolic conservation laws. Hyperbolic partial differential equations (PDEs) are challenging to solve,…
The combined quantum electron-nuclear dynamics is often associated with the Born-Huang expansion of the molecular wave function and the appearance of nonadiabatic effects as a perturbation. On the other hand, native multicomponent…
Recent advances in learning dynamical systems from data have shown significant promise. However, many existing methods assume access to the full state of the system -- an assumption that is rarely satisfied in practice, where systems are…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
We develop a new algorithm for the Brownian dynamics of soft matter systems that evolves time by spatially correlated Monte Carlo moves. The algorithm uses vector wavelets as its basic moves and produces hydrodynamics in the low Reynolds…
The earliest molecular dynamics simulations relied on solving the Newtonian or equivalently the Hamiltonian equations of motion for a system. While pedagogically very important as the total energy is preserved in these simulations, they…
The direct-forcing immersed boundary method (DF-IBM) algorithm previously developed by the authors is extended by coupling the Navier-Stokes equations with the Newton-Euler equations for rigid body dynamics within the DF-IBM framework. This…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
New explicit velocity- and position-Verlet-like algorithms of the second order are proposed to integrate the equations of motion in many-body systems. The algorithms are derived on the basis of an extended decomposition scheme at the…
It is now generally agreed that multidimensional, multigroup, radiation hydrodynamics is an indispensable element of any realistic model of stellar-core collapse, core-collapse supernovae, and protoneutron star instabilities. We have…
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,…
In the present paper, a fluid-particle coupling method is directly derived from the Navier-Stokes equations (NSE) by applying the concept of volume-filtering, yielding a physically consistent methodology to incorporate solid wall boundary…
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…
The paper extends a stabilized fictitious domain finite element method initially developed for the Stokes problem to the incompressible Navier-Stokes equations coupled with a moving solid. This method presents the advantage to predict an…
Molecular simulations of many particles which move rather according to a brownian than a newtonian type of dynamics, nevertheless, can be performed by means of a "velocity-Verlet-like" algorithm. The derivation of this algorithm requires…
In this work we present a calculation of the hamiltonian variables solving the molecular dynamics equations of motion for a system of nuclear matter relevant to the description of nuclear pasta. The temperature is kept fixed by using the…
The multivariable theory of nucleation [J. Chem. Phys. 124, 124512 (2006)] is applied to the problem of vapor bubbles formation in pure liquids. The presented self-consistent macroscopic theory of this process employs thermodynamics…
We consider the aeroelastic simulation of flexible mechanical structures submerged in subsonic fluid flows at low Mach numbers. The nonlinear kinematics of flexible bodies are described in the total Lagrangian formulation and discretized by…