Related papers: Estimation of microscopic averages from metadynami…
We analyse phase averaging in one-dimensional interacting mesoscopic systems with several barriers and show that for incommensurate positions an independent average over several phases can be induced by finite temperature. For three strong…
This work extends the results of the recently developed theory of a rather complete thermodynamic formalism for discrete-state, continuous-time Markov processes with and without detailed balance. We aim at investigating the question that…
Two approaches to describe the thermodynamics of a subsystem that interacts with a thermal bath are considered. Within the first approach, the mean system energy $E_{S}$ is identified with the expectation value of the system Hamiltonian,…
We consider the dynamics and thermodynamics of a pair of magnetic dipoles interacting via their magnetic fields. We consider only the "spin" degrees of freedom; the dipoles are fixed in space. With this restriction it is possible to provide…
We present a geometric and dynamical approach to the micro-canonical ensemble of classical Hamiltonian systems. We generalize the arguments in \cite{Rugh} and show that the energy-derivative of a micro-canonical average is itself…
For studying the thermodynamic properties of systems using statistical mechanics we propose an ensemble that lies in between the familiar canonical and microcanonical ensembles. From a comparative study of these ensembles we conclude that…
The thermodynamics with medium effects expressed by the temperature- and density-dependent effective mass of quasiparticle is studied. Series difficulties and many wrangles in references due to the extraordinary parameter dependence are…
A few decades after Hill's work on nano-thermodynamics, the development of a thermodynamic framework, to account consistently for the fluctuations of small systems due to their interactions with the surrounding environment, is still…
In open systems with strong coupling, the interaction energy between the system and the environment is significant, so thermodynamic quantities cannot be reliably obtained by traditional statistical mechanics methods. The Hamiltonian of…
Obtaining the free energy of large molecules from quantum mechanical energy functions is a longstanding challenge. We describe a method that allows us to estimate, at the quantum mechanical level, the harmonic contributions to the…
Metadynamics is a powerful method to accelerate molecular dynamics simulations, but its efficiency critically depends on the identification of collective variables that capture the slow modes of the process. Unfortunately, collective…
The mechanical force from light -- radiation pressure -- provides an intrinsic nonlinear interaction. Consequently, optomechanical systems near their steady state, such as the canonical optical spring, can display non-analytic behavior as a…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
The low-temperature driven or thermally activated motion of several condensed matter systems is often modeled by the dynamics of interfaces (co-dimension-1 elastic manifolds) subject to a random potential. Two characteristic quantitative…
We introduce a method to obtain one-dimensional collective variables for studying rarely occurring transitions between two metastable states separated by a high free energy barrier. No previous information, not even approximated, on the…
Within both slightly non--extensive statistics and related numerical model, a picture is elaborated to treat self--similar time series as a thermodynamic system. Thermodynamic--type characteristics relevant to temperature, pressure,…
For a gas confined between surfaces held at different temperatures the velocity distribution shows a significant deviation from the Maxwell distribution when the mean free path of the molecules is comparable to or larger than the channel…
Time scales associated with activated transitions between glassy metastable states of a free energy functional appropriate for a dense hard sphere system are calculated by using a new Monte Carlo method for the local density variables. We…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
We present a history-dependent Monte Carlo scheme for the efficient calculation of the free-energy of quantum systems, inspired by the Wang-Landau sampling and metadynamics method. When embedded in a path integral formulation, it is of…