相关论文: Configurational Temperature Control for Atomic and…

High-precision low-temperature thermometry is a challenge for experimental quantum physics and quantum sensing. Here we consider a thermometer modelled by a dynamically-controlled multilevel quantum probe in contact with a bath. Dynamical…

We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…

We investigate the ergodicity and "hot solvent/cold solute" problems in molecular dynamics simulations. While the kinetic moments and the stimulated Nos\'e--Hoover methods improve the ergodicity of a harmonic-oscillator system, both methods…

Generalized Langevin Equation (GLE) thermostats have been used very effectively as a tool to manipulate and optimize the sampling of thermodynamic ensembles and the associated static properties. Here we show that a similar, exquisite level…

We present a method, based on a non-Markovian Langevin equation, to include quantum corrections to the classical dynamics of ions in a quasi-harmonic system. By properly fitting the correlation function of the noise, one can vary the…

The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…

Dynamical equations describing physical systems at statistical equilibrium are commonly extended by mathematical tools called "thermostats". These tools are designed for sampling ensembles of statistical mechanics. We propose a dynamic…

A simple proof and detailed analysis on the non-ergodicity for multidimensional harmonic oscillator systems with Nose-Hoover type thermostat are given. The origin of the nonergodicity is symmetries in the multidimensional target physical…

We consider and compare four Hamiltonian formulations of thermostated mechanics, three of them kinetic, and the other one configurational. Though all four approaches ``work'' at equilibrium, their application to many-body nonequilibrium…

A rigorous two-thermostat formulation for ab-initio molecular dynamics using the fictitious Lagrangian approach is presented. It integrates the concepts of mass renormalization and temperature control for the wave functions. The new…

When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric with respect to equiatomic composition. Meanwhile, when the…

A novel method is introduced in order to treat the dissipative dynamics of quantum systems interacting with a bath of classical degrees of freedom. The method is based upon an extension of the Nos\`e-Hoover chain (constant temperature)…

We have linked together two contributions in the development of configurational thermostats, the BT thermostat and the SDC scheme. We have shown that recently proposed configurational thermostats are generalized and enriched in both…

We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis.…

We present a deterministic algorithm called contact density dynamics that generates any prescribed target distribution in the physical phase space. Akin to the famous model of Nos\'e-Hoover, our algorithm is based on a non-Hamiltonian…

Usual approach to investigate the statistical properties of deterministically thermostated systems is to analyze the regime of the system motion. In this work the cumulant analysis is used to study the properties of the stationary…

Probes that measure the local thermal properties of systems out of equilibrium are emerging as new tools in the study of nanoscale systems. One can then measure the temperature of a probe that is weakly coupled to a bias-driven system. By…

Thermal transport through nanosystems is central to numerous processes in chemistry, material sciences, electrical and mechanical engineering, with classical molecular dynamics as the key simulation tool. Here we focus on thermal junctions…

We apply the Nose-Hoover thermostat and three variations of it, which control different combinations of velocity moments, to the periodic Lorentz gas. Switching on an external electric field leads to nonequilibrium steady states for the…

Sampling from flat energy or density distributions has proven useful in equilibrating complex systems with large energy barriers. Several thermostats and barostats are presented to sample these flat distributions by molecular dynamics.…