相关论文: Cayley modification for strongly stable path-integ…

Current molecular dynamic simulations of biomolecules using multiple time steps to update the slowingly changing force are hampered by an instability occuring at time step equal to half the period of the fastest vibrating mode. This has…

Numerical solution of equations governing time domain simulations in computational electromagnetics, is usually based on grid methods in space and on explicit schemes for the time evolution. A predefined grid in the problem domain and a…

Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experiments and to test and develop theories. A major limiting…

It is now established that nuclear quantum motion plays an important role in determining water's hydrogen bonding, structure, and dynamics. Such effects are important to include in density functional theory (DFT) based molecular dynamics…

In this paper we will study some interesting properties of modifications of the Euler-Poincar\'e equations when we add a special type of dissipative force, so that the equations of motion can be described using the metriplectic formalism.…

The material point method (MPM) has been increasingly used for the simulation of large deformation processes in fluid-infiltrated porous materials. For undrained poromechanical problems, however, standard MPMs are numerically unstable…

In this paper, we present an efficient numerical method to address a thermodynamically consistent gas flow model in porous media involving compressible gas and deformable rock. The accurate modeling of gas flow in porous media often poses…

The onset of the Rayleigh-Taylor instability is studied a compressible Brownian Yukawa fluid mixture on the ``molecular'' length and time scales of the individual particles. As a model, a two-dimensional phase-separated symmetric binary…

We study the influence of truncating the electrostatic interactions in a fully hydrated pure dipalmitoylphosphatidylcholine (DPPC) bilayer through 20 ns molecular dynamics simulations. The computations in which the electrostatic…

Turbulent diffuse molecular clouds can exhibit complicated morphologies caused by the interactions among radiation, chemistry, fluids, and fields. We performed full 3D simulations for turbulent diffuse molecular interstellar media,…

Numerical studies of ionic motion through solid electrolytes commonly involve static nudged-elastic band (NEB) methods or costly \emph{ab initio} molecular dynamics (AIMD). Building on a time-local model of current carrier-electrolyte…

In many applications, one needs to learn a dynamical system from its solutions sampled at a finite number of time points. The learning problem is often formulated as an optimization problem over a chosen function class. However, in the…

While Born-Oppenheimer molecular dynamics (BOMD) has been widely studied by resorting to powerful methods in mathematical analysis, this paper presents a geometric formulation in terms of Hamilton's variational principle and…

We derive a microscopic equation of motion for the dynamical orientational correlators of molecular crystals. Our approach is based upon mode coupling theory. Compared to liquids we find four main differences: (i) the memory kernel contains…

We report on an ongoing project to develop a large scale Direct Simulation Monte Carlo code. The code is primarily aimed towards applications in astrophysics such as simulations of core-collapse supernovae. It has been tested on shock wave…

Recently a path integral formalism has been proposed by the author which gives the time evolution of moments of slow variables in a Hamiltonian statistical system. This closure relies on evaluating the informational discrepancy of a time…

Strictly enforcing orthonormality constraints on parameter matrices has been shown advantageous in deep learning. This amounts to Riemannian optimization on the Stiefel manifold, which, however, is computationally expensive. To address this…

In perturbative calculations of quantum-statistical zero-temperature path integrals in curvilinear coordinates one encounters Feynman diagrams involving multiple temporal integrals over products of distributions, which are mathematically…

The particle inertial effects on turbulence modulation in particle-laden channel flow are investigated through four-way coupled point-particle direct numerical simulations, with the mass loading fixed at $0.6$ and friction Stokes number…

The exact formulation of the path integral centroid dynamics is extended to include composites of the position and momentum operators. We present the generalized centroid dynamics (GCD), which provides a basis to calculate Kubo-transformed…