Related papers: Configurational space continuity and free energy c…
A family of fast sampling methods is introduced here for molecular simulations of systems having rugged free energy landscapes. The methods represent a generalization of a strategy consisting of adjusting a model for the free energy as a…
The expression of the free energy density of a classical crystalline system as a gradient expansion in terms of a set of order parameters is developed using classical density functional theory. The goal here is to extend and complete an…
Free energies play a central role in characterising the behaviour of chemical systems and are among the most important quantities that can be calculated by molecular dynamics simulations. Solvation free energies in various organic solvents,…
It is shown that the free energy associated to a finite dimensional Airy structure is an analytic function at each finite order of the $\hbar$ expansion. Semiclassical series itself is in general divergent. Calculations are facilitated by…
The Free-Energy-Principle (FEP) is an influential and controversial theory which postulates a deep and powerful connection between the stochastic thermodynamics of self-organization and learning through variational inference. Specifically,…
A recent result, relating the (irreversible) work performed on a system during a non-quasistatic process, to the Helmholtz free energy difference between two equilibrium states of the system, is discussed. A proof of this result is given…
We consider (2+1)-QFT at finite temperature on a product of time with a static spatial geometry. The suitably defined difference of thermal vacuum free energy for the QFT on a deformation of flat space from its value on flat space is a UV…
We incorporate the role of free volume in the density function of the amorphous structure and study its effects on the stability of such structures. The Density Functional Theory is used to explore this ``Free Volume Model'' of the…
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…
Modeling environmental ecosystems is critical for the sustainability of our planet, but is extremely challenging due to the complex underlying processes driven by interactions amongst a large number of physical variables. As many variables…
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…
A typical feature of spontaneous collapse models which aim at localizing wavefunctions in space is the violation of the principle of energy conservation. In the models proposed in the literature the stochastic field which is responsible for…
The acceleration of the expansion of the universe has deep implications for structure formation, the composition of the universe, and its fate. Roughly 70% of the energy density is in a dark energy, whose nature remains unknown. Mapping the…
Estimating the free energy, as well as other thermodynamic observables, is a key task in lattice field theories. Recently, it has been pointed out that deep generative models can be used in this context [1]. Crucially, these models allow…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
A standard objective in computer experiments is to approximate the behaviour of an unknown function on a compact domain from a few evaluations inside the domain. When little is known about the function, space-filling design is advisable:…
We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system…
The paper describes known and new results about finite difference calculus on configuration spaces. We describe finite difference geometry on configuration spaces, connect finite difference operators with cannonical commutation relations,…
Future energy systems are subject to various uncertain influences. As resilient systems they should maintain a constantly high operational performance whatever happens. We explore different levels and time scales of decision making in…
The static free energy of glassy systems can be expressed in terms of the Parisi order parameter function. When this function has a discontinuity, the location of the step is determined by maximizing the free energy. In dynamics a…