Related papers: Approximate method of free energy calculation for …
The distributions of work for strongly non-equilibrium processes are studied using a very general form of a large-deviation approach, which allows one to study distributions of almost arbitrary quantities of interest for equilibrium,…
Free energy is arguably the most importance function(al) for understanding of molecular systems. A number of rigorous and approximate free energy calculation/estimation methods have been developed over many decades. One important issue, the…
We present a detailed analysis of the non-analytic structure of the free energy for the itinerant ferromagnet near the quantum critical point in two and three dimensions. We analyze a model of electrons with an isotropic dispersion…
We consider a spherical spin system with pure 2-spin spherical Sherrington-Kirkpatrick Hamiltonian with ferromagnetic Curie-Weiss interaction. The system shows a two-dimensional phase transition with respect to the temperature and the…
Non-equilibrium path integral methods for computing quantum free energy differences are applied to a quantum particle trapped in a harmonic well of uniformly changing strength with the purpose of establishing the convergence properties of…
A theoretical model for polydisperse systems of hard spheres is said to be truncatable when the excess free energy depends on the size distribution through a finite number $K$ of moments. This Note proves an exact scaling relation for…
We analyse the finite-size corrections to the free energy of crystals with a fixed center of mass. When we explicitly correct for the leading ($\ln N/N$) corrections, the remaining free energy is found to depend linearly on 1/N.…
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…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
Recently, the full version of the Eigenstate Thermalization Hypothesis (ETH) has been systematized using Free Probability. In this paper, we present a detailed discussion of the Free Cumulants approach to many-body dynamics within the…
We review a recently developed micellization theory, which is based on a free-energy approach and offers several advantages over the conventional one, based on mass action and rate equations. As all the results are derived from a single…
The calculation of minimum energy paths for transitions such as atomic and/or spin re-arrangements is an important task in many contexts and can often be used to determine the mechanism and rate of transitions. An important challenge is to…
We discuss an efficient approach to the calculation of the internal energy in numerical simulations of spin systems with long-range interactions. Although, since the introduction of the Luijten-Bl\"ote algorithm, Monte Carlo simulations of…
Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning. However finding the relative free energy between two macrostates by subtraction of their…
Sample-to-sample free energy fluctuations in spin-glasses display a markedly different behaviour in finite-dimensional and fully-connected models, namely Gaussian vs. non-Gaussian. Spin-glass models defined on various types of random graphs…
A new method is proposed for a treatment of ideal quantum gases in the microcanonical ensemble near the thermodynamic limit. The method allows rigorous asymptotic calculations of the average number of particles and particle number…
We explore the recently introduced $\eta$-ensemble approach to compute the free energy directly from \emph{ab initio} path integral Monte Carlo (PIMC) simulations [T.~Dornheim \emph{et al.}, arXiv:2407.01044] and apply it to the archetypal…
We consider the quantum ferromagnetic Heisenberg model in three dimensions, for all spins $S\geq 1/2$. We rigorously prove the validity of the spin-wave approximation for the excitation spectrum, at the level of the first non-trivial…
The microscopic origin of friction is an important topic in science and technology. To date, noteworthy aspects of it remain unsolved. In an effort to shed some light on the possible mechanisms that could give rise to the macroscopic…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…