Related papers: The energy, temperature, and heat capacity in disc…
We derive the dynamics of several rigid bodies of arbitrary shape in a 2-dimensional inviscid and incompressible fluid, whose vorticity field is given by point vortices. We adopt the idea of Vankerschaver et al. (2009) to derive the…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
Simulating nonlinear classical dynamics on a quantum computer is an inherently challenging task due to the linear operator formulation of quantum mechanics. In this work, we provide a systematic approach to alleviate this difficulty by…
Physical phenomena in the real world are often described by energy-based modeling theories, such as Hamiltonian mechanics or the Landau theory, which yield various physical laws. Recent developments in neural networks have enabled the…
In two papers we proposed a continuum model for the dynamics of systems of self propelling particles with kinematic constraints on the velocities and discussed some of its properties. The model aims to be analogous to a discrete algorithm…
We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nose'…
Aiming to establish a rigorous link between macroscopic random motion (described e.g. by Langevin-type theories) and microscopic dynamics, we have undertaken a kinetic-theoretical study of the dynamics of a classical test-particle weakly…
Simulation of realistic classical mechanical systems is of great importance to many areas of engineering such as robotics, dynamics of rotating machinery and control theory. In this work, we develop quantum algorithms to estimate quantities…
We develop a perturbation theory of quantum (and classical) master equations with slowly varying parameters, applicable to systems which are externally controlled on a time scale much longer than their characteristic relaxation time. We…
Self-propelling active matter relies on the conversion of energy from the undirected, nanoscopic scale to directed, macroscopic motion. One of the challenges in the design of synthetic active matter lies in the control of dynamic states, or…
We describe and summarize a class of minimal numerical models emerged from recent development of simulation methods for dense particle suspensions in overdamped linear flows. The main ingredients include (i) a frame-invariant, short-range…
We use functional, Fr\'echet, derivatives to quantify how thermodynamic outputs of a molecular dynamics (MD) simulation depend on the potential used to compute atomic interactions. Our approach quantifies the sensitivity of the quantities…
We consider the Dirichlet-Neumann iteration for partitioned simulation of thermal fluid-structure interaction, also called conjugate heat transfer. We analyze its convergence rate for two coupled fully discretized 1D linear heat equations…
General molecular dynamic approach, making possible direct calculation of eigen values and eigen functions for a quantum-mechanical system of an arbitrary symmetry is proposed. The method is based on analogy between discrete representation…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
We present a novel theoretical formulation for performing quantum dynamics in terms of moments within the single-particle description. By expressing the quantum dynamics in terms of increasing orders of moments, instead of single-particle…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
We introduce a modified molecular dynamics algorithm that allows one to freeze the dynamics of parts of a physical system, and thus concentrate the simulation effort on selected, central degrees of freedom. This freezing, in contrast to…
Dissipative Particle Dynamics (DPD) is a popular simulation model for investigating hydrodynamic behavior of systems with non-negligible equilibrium thermal fluctuations. DPD employs soft core repulsive interactions between the system…
We reformulate the algorithm of Gr{\o}nbech-Jensen and Farago (GJF) for Langevin dynamics simulations at constant temperature. The GJF algorithm has become increasingly popular in molecular dynamics simulations because it provides robust…