相关论文: Comparison of different thermostats in the Holstei…
Numerical modeling is used to investigate the dynamics of a polaron in a chain with small random Langevin-like perturbations which imitate the environmental temperature $T$ and under the influence of a constant electric field. In the…
We use a Langevin approach to treat the finite temperature dynamics of displacement variables in the half-filled spinless Holstein model. Working in the adiabatic regime we exploit the smallness of the adiabatic parameter to simplify the…
In non-equilibrium steady states (NESS) far from equilibrium, it is known that the Einstein relation is violated. Then, the ratio of the diffusion coefficient to the mobility is called an effective temperature, and the physical relevance of…
The dynamics of charge migration was modeled to calculate temperature dependencies of its thermodynamic equilibrium values such as energy and electronic heat capacity in homogeneous adenine fragments. The energy varies from nearly polaron…
We present results from all-atom molecular dynamics simulations for the nonequilibrium dynamics of the collapse and helix-coil transition in polyalanine. In particular, we compare the influence of three different thermostats, viz., the…
We study the Hamiltonian dynamics of a free particle injected onto a chain containing a periodic array of harmonic oscillators in thermal equilibrium. The particle interacts locally with each oscillator, with an interaction that is linear…
The dynamics of short 1D nonlinear Hamiltonian chains is analyzed numerically at different temperatures (energy per particle). The boundary temperature $T_b$ separating the regular (quasiperiodic) and the stochastic (chaotic) chain motion…
We present a hybrid quantum-classical simulation of charge-polaron transport in conjugated polymers. The charge, which couples to the angular rotations of the monomers, is modeled via the time-dependent Schr\"odinger equation, while the…
On the basis of analytical results and molecular dynamics simulations we clarify the nonequilibrium dynamics of a long-range interacting system in contact with a heat bath. For small couplings with the bath, we show that the system can…
Suitable Langevin thermostats are introduced which are able to control both the temperature and the chemical potential of a one-dimensional lattice of nonlinear Schr\"odinger oscillators. The resulting non-equilibrium stationary states are…
Hamiltonian mechanics can be used to constrain temperature simultaneously with energy. We illustrate the interesting situations that develop when two different temperatures are imposed within a composite Hamiltonian system. The model…
We provide a comprehensive solution to the lattice dynamics problem in the two dimensional Holstein model at finite electron density and finite temperature. We work in the physically relevant adiabatic regime and vary the electron-phonon…
We show results from simulations of the Langevin dynamics of a two-dimensional scalar model with competing interactions for ultrathin magnetic films. We find a phase transition from a high temperature disordered phase to a low temperature…
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…
There are problems with defining the thermodynamic limit of systems with long-range interactions; as a result, the thermodynamic behavior of these types of systems is anomalous. In the present work, we review some concepts from both…
We study a class of systems whose dynamics are described by generalized Langevin equations with state-dependent coefficients. We find that in the limit, in which all the characteristic time scales vanish at the same rate, the position…
We compare simulations performed using the Nos\'e-Hoover and the Langevin thermostats with the Hamiltonian dynamics of a long-range interacting system in contact with a reservoir. We find that while the statistical mechanics equilibrium…
Nonequilibrium molecular dynamics simulations often use mechanisms called thermostats to regulate the temperature. A Hamiltonian is presented for the case of the isoenergetic (constant internal energy) thermostat corresponding to a tunable…
The effective theory of an open boson or fermion system is studied, which evolves out of equilibrium with time-dependent Hamiltonian $\hat{H}(t)$. A measure of nonequilibrium temperature for the open system evolving from an equilibrium is…
We consider a one-dimensional Ising model each of whose $N$ spins is in contact with two thermostats of distinct temperatures $T_1$ and $T_2$. Under Glauber dynamics the stationary state happens to coincide with the equilibrium state at an…