相关论文: Minimal Modification to Nos\'e-Hoover Barostat Ena…

This article proposes a novel thermostat applicable to any particle-based dynamic simulation. Each pair of particles is thermostated either (with probability P) with a pairwise Lowe-Andersen thermostat, or (with probability 1-P) with a…

Entropic optimal transport (EOT) in continuous spaces with quadratic cost is a classical tool for solving the domain translation problem. In practice, recent approaches optimize a weak dual EOT objective depending on a single potential, but…

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 apply a variant of the Nose-Hoover thermostat to derive the Hamiltonian of a nonextensive system that is compatible with the canonical ensemble of the generalized thermostatistics of Tsallis. This microdynamical approach provides a…

A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative…

We consider a class of mechanical particle systems interacting with thermostats. Particles move freely between collisions with disk-shaped thermostats arranged periodically on the torus. Upon collision, an energy exchange occurs, in which a…

Recently, a number of authors have investigated the conditions under which a stochastic perturbation acting on an infinite dimensional dynamical system, e.g. a partial differential equation, makes the system ergodic and mixing. In…

We propose in this work a second-order Langevin sampler for the isothermal-isobaric ensemble (the NPT ensemble), preserving a positive volume for the simulation box. We first derive the suitable equations of motion for particles to be…

In a series of previous articles by the author, it was shown that one could effectively give a variational formulation to non-conservative mechanical systems, as well as ones that subject to non-holonomic constraints by starting with the…

We construct examples of minimal and uniquely ergodic systems realizing all possible behaviors in the interplay of measurable and topological nilfactors. To build such examples, we adapt an idea that stems from Furstenberg's construction of…

We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e thermostat, recently developed by Bond, Leimkuhler and Laird…

Quantum simulation has begun to penetrate the field of quantum chemistry in hopes of efficiently calculating ground state energies and approximating real-time evolution. With modern research highlighting nonadiabatic dynamics, tunably…

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'…

In this paper we formulate Bulgac-Kusnezov constant temperature dynamics in phase space by means of non-Hamiltonian brackets. Two generalized versions of the dynamics are similarly defined: one where the Bulgac-Kusnezov demons are globally…

The authors present a new molecular dynamics algorithm for sampling the isothermal-isobaric ensemble. In this approach the velocities of all particles and volume degrees of freedom are rescaled by a properly chosen random factor. The…

We show that systems driven by an external force and described by Nose-Hoover dynamics allow for a consistent nonequilibrium thermodynamics description when the thermostatted variable is initially assumed in a state of canonical…

Thermal fluctuations in time-dependent quantum processes are treated by a constant-temperature generalization of Wigner's formulation of quantum mechanics in phase space. To this end, quantum Nos\`e-Hoover dynamics is defined by…

Various kinds of Ising machines based on unconventional computing have recently been developed for practically important combinatorial optimization. Among them, the machines implementing a heuristic algorithm called simulated bifurcation…

We propose a mathematical derivation of stochastic compressible Navier-Stokes equation. We consider many-particle systems with a Hamiltonian dynamics supplemented by a friction term and environmental noise. Both the interaction potential…

We propose a new sampling method, the thermostat-assisted continuously-tempered Hamiltonian Monte Carlo, for Bayesian learning on large datasets and multimodal distributions. It simulates the Nos\'e-Hoover dynamics of a…