Related papers: NVU dynamics. III. Simulating molecules at constan…
We are interested in dynamics of quantum many-body systems under continuous observation, and its physical realizations involving cold atoms in lattices. In the present work we focus on continuous measurement of atomic currents in lattice…
In order to address the difficulties of classical fluid kinematics in describing vorticity and the paradox of linear correlation between viscous force and vorticity in the Navier-Stokes equations, the study examines the inherent…
The beauty of physics is that there is usually a conserved quantity in an always-changing system, known as the constant of motion. Finding the constant of motion is important in understanding the dynamics of the system, but typically…
Machine learning techniques including neural networks are popular tools for materials and chemical scientists with applications that may provide viable alternative methods in the analysis of structure and energetics of systems ranging from…
The inconsistency between the time-reversible Liouville equation and time-irreversible Boltzmann equation has been pointed out long ago by Loschmidt. To avoid Loschmidt's objection, here we propose a new dynamical system to model the motion…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
We construct an infinite particle/infinite volume Langevin dynamics on the space of configurations in $\R^d$ having velocities as marks. The construction is done via a limiting procedure using $N$-particle dynamics in cubes…
A full viscous quantum hydrodynamic system for particle density, current density, energy density and electrostatic potential coupled with a Poisson equation in one dimensional bounded intervals is studied. First, the existence and…
We describe N-body networks, a neural network architecture for learning the behavior and properties of complex many body physical systems. Our specific application is to learn atomic potential energy surfaces for use in molecular dynamics…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Quantum nuclear dynamics with wavepacket time-evolution is classically intractable and viewed as a promising avenue for quantum information processing. Here, we use an IonQ 11-qubit trapped-ion quantum computer, Harmony, to study the…
We study the phenomenon of the "walking droplet", by means of numerical fluid dynamics simulations using the Smoothed Particle Hydrodynamics numerical method. This phenomenon occurs when a millimetric drop is released on the surface of an…
When energy polydispersity is introduced into the Lennard-Jones (LJ) system, there is little effect on structure and dynamics [Ingebrigtsen and Dyre, J. Phys. Chem. B 127, 2837 (2023)]. For instance, at a given state point both the radial…
Hydrodynamic theories effectively describe many-body systems out of equilibrium in terms of a few macroscopic parameters. However, such hydrodynamic parameters are difficult to derive from microscopics. Seldom is this challenge more…
The dynamics of particles moving in a medium defined by its relativistically invariant stochastic properties is investigated. For this aim, the force exerted on the particles by the medium is defined by a stationary random variable as a…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
We develop a numerical a framework to study phoretic particle dynamics in two dimensions. The particles are modeled as chemically active rigid circles, which can emit or absorb a solute into surrounding fluid. The interaction between…
Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a model system we consider a non-interacting resonant level uniformly coupled to a…
A comprehensive comparison of quantum evolution between the quantum and classical mechanically motion of nuclei in a finite-dimensional quantum chemistry model is presented. A modified version of Tavis-Cummings-Hubbard model with two…
Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been…