Related papers: Bounding free energy difference with flow matching
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
We study the high-dimensional limit of the free energy associated with the inference problem of a rank-one nonsymmetric matrix. The matrix is expressed as the outer product of two vectors, not necessarily independent. The distributions of…
We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…
In this talk I briefly discuss the thermodynamics of the quark-gluon plasma The calculation of the free energy of a hot gluon plasma to leading order in hard-thermal-loop perturbation theory is outlined. The HTL free energy is compared with…
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…
This work generalizes the classical metriplectic formalism to model Hamiltonian systems with nonconservative dissipation. Classical metriplectic representations allow for the description of energy conservation and production of entropy via…
We propose a formulation of adaptive computation of free energy differences, in the ABF or nonequilibrium metadynamics spirit, using conditional distributions of samples of configurations which evolve in time. This allows to present a truly…
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is broken. This causes a problem in the evaluation of…
We propose an experimental approach for determining thermodynamic properties of ultracold atomic gases with short-range interactions. As a test case, we focus on the one-dimensional (1D) Bose gas described by the integrable Lieb-Liniger…
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…
Inspired by the recent development on calculating the free energy change via a relaxation process [Nat. Phys. 14, 842 (2018)], we investigate the role of heat released in an irreversible relaxation following a large perturbation. Utilizing…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We investigate relations between spatial properties of the free energy and the radius of Gaussian curvature of the underlying curved lattice geometries. For this purpose we derive recurrence relations for the analysis of the free energy…
In the framework of the A Multi-Phase Transport (AMPT) model, the multi-particle azimuthal cumulant method is used to calculate the linear and mode-coupled contributions to the quadrangular flow harmonic ($v_{4}$), mode-coupled response…
We present a method for determining the free energy dependence on a selected number of collective variables using an adaptive bias. The formalism provides a unified description which has metadynamics and canonical sampling as limiting…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
Boltzmann Generators have emerged as a promising machine learning tool for generating samples from equilibrium distributions of molecular systems using Normalizing Flows and importance weighting. Recently, Flow Matching has helped speed up…
We use Wegner's flow equation method to investigate the infinite-$U$ periodic Anderson model. We show that this method poses a new approach to the description of heavy fermion behaviour. Within this scheme we derive an effective Hamiltonian…
We study the dependence on the temperature T of Casimir effects for a range of systems, and in particular for a pair of ideal parallel conducting plates, separated by a vacuum. We study the Helmholtz free energy, combining Matsubara's…
The nonequilibrium work fluctuation theorem provides the way for calculations of (equilibrium) free energy based on work measurements of nonequilibrium, finite-time processes and their reversed counterparts by applying Bennett's acceptance…