Related papers: Approximate method of free energy calculation for …
A common approach to study nucleation rates is the estimation of free-energy barriers. This usually requires knowledge about the shape of the forming droplet, a task that becomes notoriously difficult in macromolecular setups starting with…
We have obtained an exact expression for the phase-space volume corresponding to a microcanonical ensemble of systems under center of mass, total linear and angular momenta conservation constraints, and arbitrary constraints on the…
We introduce a novel regularization scheme for autoencoders based on matricial free energy. Our approach defines a differentiable loss function in terms of the singular values of the code matrix (code dimension x batch size). From the…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
In this paper, we attempt to derive the expression of ensemble average internal energy in long-range interaction complex system. Further, the Shannon entropy hypothesis is used to derive the probability distribution function of energy. It…
Jarzynski's identity for the free energy difference between two equilibrium states can be viewed as a special case of a more general procedure based on phase space mappings. Solving a system's equation of motion by approximate means…
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physics. In this study, we apply an existing thermodynamic…
Based on a generative model (GM) and beliefs over hidden states, the free energy principle (FEP) enables an agent to sense and act by minimizing a free energy bound on Bayesian surprise. Inclusion of prior beliefs in the GM about desired…
We propose the construction of thermodynamic ensembles that minimize the R\'enyi free energy, as an alternative to Gibbs states. For large systems, the local properties of these R\'enyi ensembles coincide with those of thermal equilibrium,…
The potential energy problem in an electrostatically bound two-body system is studied in the framework of a recently proposed impact model of the electrostatic force and in analogy to the potential energy in a gravitationally bound system.…
In this work we show that there is a direct relationship between a graph's topology and the free energy of a spin system on the graph. We develop a method of separating topological and enthalpic contributions to the free energy, and find…
An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…
The connection between work and changes in the Hamiltonian for a system with a time-dependent Hamiltonian has recently been called into question, casting doubt on the usefulness of the Jarzynski equality for calculating free energy changes.…
We apply the method of gauge transformation to spin glasses under the microcanonical ensemble to study the possibility of ensemble inequivalence in systems with long-range interactions and quenched disorder. It is proved that all the…
Magnetic effects on free electron systems have been studied extensively in the context of spin-to-orbital angular momentum conversion. Starting from the Dirac equation, we derive a fully relativistic expression for the energy of free…
We present a diagrammatic technique for calculating the free energy of the Hermitian one-matrix model to all orders of 1/N expansion in the case where the limiting eigenvalue distribution spans arbitrary (but fixed) number of disjoint…
We consider a homogeneous Bose gas in the Gross--Pitaevskii limit at temperatures that are comparable to the critical temperature for Bose--Einstein condensation. Recently, an upper bound for the grand canonical free energy was proved in…
This thesis introduces a framework that is able to describe general many-body coarse-grained interactions. We make use of this to describe the free energy surface as a cluster expansion in terms of monomer, dimer, and trimer terms. The…
We compute the high-dimensional limit of the free energy associated with a multi-layer generalized linear model. Under certain technical assumptions, we identify the limit in terms of a variational formula. The approach is to first show…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…