Related papers: Relaxation Augmented Free Energy Perturbation
The computation of free energies is a common issue in statistical physics. A natural technique to compute such high dimensional integrals is to resort to Monte Carlo simulations. However these techniques generally suffer from a high…
We numerically simulate a thermalization process in an energy landscape with hierarchically organized metastable states. The initial configuration is chosen to have a large energy excess, relative to the thermal equilibrium value at the…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…
We discuss the possibility of defining an emergent local temperature in extended quantum many-body systems evolving out of equilibrium. For the most simple case of free-fermionic systems, we give an explicit formula for the effective…
A novel formulation of the electron energy relaxation terms is presented here, which is applicable to plasma flows and discharges wherein the electron temperature could be higher or lower than the gas temperature. It is demonstrated that…
Heat fluctuations of a harmonic oscillator in contact with a thermostat and driven out of equilibrium by an external deterministic force are studied experimentally and theoretically within the context of Fluctuation Theorems. We consider…
We obtain an exact formula for the equilibrium free energy of a charged quantum particle moving in a harmonic potential in the presence of a uniform external magnetic field and linearly coupled to a heat bath of independent quantum harmonic…
Improving perturbation theory via a variational optimization has generally produced in higher orders an embarrassingly large set of solutions, most of them unphysical (complex). We introduce an extension of the optimized perturbation method…
We derive the optimal estimates of the free energies of an arbitrary number of thermodynamic states from nonequilibrium work measurements; the work data are collected from forward and reverse switching processes and obey a fluctuation…
Radiation force in Abraham-Lorentz-Dirac equation is revisited for possible signature of irreversible action in the dynamics. The analysis shows that the classical electron can dissipate out a certain fraction of field energy that…
We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in…
Using a novel thermodynamic integration scheme, we compute the excess free energy, $\gamma$, of a glass-forming, binary Lennard-Jones liquid in contact with a frozen amorphous wall, formed by particles frozen into a similar structure as the…
We calculate the free energy of a hot gas of electrons and photons to three loops using the hard-thermal-loop perturbation theory reorganization of finite-temperature perturbation theory. We calculate the free energy through three loops by…
The question of whether glass continues to relax at low temperature is of fundamental and practical interest. Here, we report a novel atomistic simulation method allowing us to directly access the long-term dynamics of glass relaxation at…
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to ensure sufficient overlap between phase-space distributions of…
The perturbative expansion introduced by Zwanzig [R. W. Zwanzig, J. Chem. Phys. {\bf 22}, 1420 (1954)] expresses the difference in Helmholtz free energy between a system of interest and that of a reference system as series of cumulants…
Motivated by recent realizations of microwave-driven nonlinear resonators in superconducting circuits, the impact of environmental degrees of freedom is analyzed as seen from a rotating frame. A system plus reservoir model is applied to…
We study analytically the probability distribution of the heat released by an ensemble of harmonic oscillators to the thermal bath, in the nonequilibrium relaxation process following a temperature quench. We focus on the asymmetry…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
Many systems, when initially placed far from equilibrium, exhibit surprising behavior in their attempt to equilibrate. Striking examples are the Mpemba effect and the cooling-heating asymmetry. These anomalous behaviors can be exploited to…