Related papers: Approaching a parameter-free metadynamics
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…
Estimating the parameters of a probabilistic directed graphical model from incomplete data is a long-standing challenge. This is because, in the presence of latent variables, both the likelihood function and posterior distribution are…
Systems with many interacting stochastic constituents are fully characterized by their free energy. Computing this quantity is therefore the objective of various approaches, notably perturbative expansions, which are applied in problems…
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 study liquid crystal models with bulk free energy from the point of view of the second law of thermodynamics. We formulate these models as objective internal variable models. Examples of application are given for the de Gennes free…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
In this note, we show that the Local Molecular Field theory of Weeks et. al. can be re-derived as an extremum problem for an approximate Helmholtz free energy. Using the resulting free energy as a classical, fluid density functional yields…
Motivated by a long-standing debate concerning the nature and interrelations of surface-tension variables in fluid membranes, we reformulate the thermodynamics of a membrane vesicle as a generic two-dimensional finite system enclosing a…
The Variation After Projection approach is applied for the first time to the pairing hamiltonian to describe the thermodynamics of small systems with fixed particle number. The minimization of the free energy is made by a direct…
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…
The purpose of the dynamics of moving systems is to search for the mathematical model that describes the link between the resultant applied force, that is the cause, and the speed of system that is the effect. This mathematical link…
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential, is unknown in general, and is approximated reliably only in special cases. We…
In this paper, we present a general numerical platform for designing accurate, efficient, and stable numerical algorithms for incompressible hydrodynamic models that obeys the thermodynamical laws. The obtained numerical schemes are…
A family of spin-lattice models are derived as convergent finite dimensional approximations to the rest frame kinetic energy of a barotropic fluid coupled to a massive rotating sphere. In not fixing the angular momentum of the fluid…
This paper develops a comprehensive mathematical framework for energy-based modeling of physical systems, with particular emphasis on preserving fundamental structural properties throughout the modeling and discretization process. The…
The variational principle for the special and general relativistic hydrodynamics are discussed in view of its application to obtain approximate solutions to these problems. We show that effective Lagrangians can be obtained for suitable…
Maximizing the amount of work harvested from an environment is important for a wide variety of biological and technological processes, from energy-harvesting processes such as photosynthesisto energy storage systems such as fuels and…
Basing on a new approach to the fundamental conception of the momentum of a variable-mass point, the paper deals with the hyperreactive model of motion. The equations of motion are different in this model from the known…
The present paper proposes an adaptive biasing potential for the computation of free energy landscapes. It is motivated by statistical learning arguments and unifies the tasks of biasing the molecular dynamics to escape free energy wells…
We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…