Related papers: Canonical Temperature Control by Molecular Dynamic…
The governing equations of Brownian rigid bodies that both translate and rotate are of interest in fields such as self-assembly of proteins, anisotropic colloids, dielectric theory, and liquid crystals. In this paper, the partial…
Under many conditions, macroscopic grains flow like a fluid; kinetic theory pred icts continuum equations of motion for this granular fluid. In order to test the theory, we perform event driven molecular simulations of a two-dimensional gas…
Canonical quantum correlation observables can be approximated by classical molecular dynamics. In the case of low temperature the ab initio molecular dynamics potential energy is based on the ground state electron eigenvalue problem and the…
The popular method of Nose and Hoover to create canonically distributed positions and momenta in classical molecular dynamics simulations is generalized to a genuine quantum system of infinite dimensionality. We show that for the quantum…
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,…
Liouville's theorem -- the preservation of phase-space volume -- is often presented as a corollary of Hamilton's canonical equations. Here we adopt an ensemble-first viewpoint in which the starting point is local probability conservation on…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
Canonical ensembles consisting of $M$-unit $Hubbard$ $dimers$ have been studies within the nonextensive statistics (NES). The temperature dependences of the energy, entropy, specific heat and susceptibility have been calculated for the…
Molecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the system changes during the simulation time.…
Some paradoxical aspects of the Nos\'e and Nos\'e-Hoover dynamics of 1984 and Dettmann's dynamics of 1996 are elucidated. Phase-space descriptions of thermostated harmonic oscillator dynamics can be simultaneously expanding, incompressible,…
Previous years researchers began to simulate open quantum system, taking into account the interaction between system and the environment. One approach to deal with this problem is to use the density matrix within the Liouville-von-Neumann…
We use a semiclassical two-fluid model to study the momentum distribution of a Bose-condensed gas with repulsive interactions inside a harmonic trap at finite temperature, with specific focus on atomic hydrogen. We give particular attention…
We study classical Hamiltonian systems in which the intrinsic proper time evolution parameter is related through a probability distribution to the physical time, which is assumed to be discrete. - This is motivated by the ``timeless''…
We derive a macroscopic heat equation for the temperature of a pinned harmonic chain subject to a periodic force at its right side and in contact with a heat bath at its left side. The microscopic dynamics in the bulk is given by the…
In the general case of a many-body Hamiltonian system, described by an autonomous Hamiltonian $H$, and with $K\geq 0$ independent conserved quantities, we derive the microcanonical thermodynamics. By a simple approach, based on the…
A generalized canonical form of multi-time dynamical theories is proposed. This form is a starting point for a modified canonical quantization procedure of theories based on a quantum version of the action principle. As an example, the…
We study the low-energy collective oscillations of a dilute Bose gas at finite temperature in the collisionless regime. By using a time-dependent mean-field scheme we derive for the dynamics of the condensate and noncondensate components a…
We develop a dynamical theory, based on a system of ordinary differential equations describing the motion of particles which reproduces the results of quantum mechanics. The system generalizes the Hamilton equations of classical mechanics…
The dynamics of dissipative soft-sphere gases obeys Newton's equation of motion which are commonly solved numerically by (force-based) Molecular Dynamics schemes. With the assumption of instantaneous, pairwise collisions, the simulation can…
We investigate the topological properties of $N_f = 2+1$ QCD with physical quark masses, at temperatures around 500 MeV. With the aim of obtaining a reliable sampling of topological modes in a regime where the fluctuations of the…