Related papers: Entropic Density Functional Theory: Entropic Infer…
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…
The total entropy production generated by the dynamics of an externally driven systems exchanging energy and matter with multiple reservoirs and described by a master equation is expressed as the sum of three contributions, each…
Quantifying the ergotropy (a.k.a. available energy), namely the maximal amount of energy that can be extracted from a thermally isolated system, is a central problem in quantum thermodynamics. Notably, the same problem has been long studied…
There are three ways to conceptualize entropy: entropy as an extensive thermodynamic quantity of physical systems (Clausius, Boltzmann, Gibbs), entropy as a measure for information production of ergodic sources (Shannon), and entropy as a…
Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
Entropic Dynamics is an information-based framework that seeks to derive the laws of physics as an application of the methods of entropic inference. The dynamics is derived by maximizing an entropy subject to constraints that represent the…
Although an intimate relation between entropy and diffusion has been advocated for many years and even seems to have been verified in theory and experiments, a quantitatively reliable study, and any derivation of an algebraic relation…
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…
We propose an additional category of dimensionless groups based on the principle of {\it entropic similarity}, defined by ratios of (i) entropy production terms; (ii) entropy flow rates or fluxes; or (iii) information flow rates or fluxes.…
With the rapid discovery of emergent phenomena in deep learning and large language models, understanding their cause has become an urgent need. Here, we propose a rigorous entropic-force theory for understanding the learning dynamics of…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
This chapter concerns "control volume analysis", the standard engineering tool for the analysis of flow systems, and its application to entropy balance calculations. Firstly, the principles of control volume analysis are enunciated and…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
Many complex systems are characterized by non-Boltzmann distribution functions of their statistical variables. If one wants to -- justified or not -- hold on to the maximum entropy principle for complex statistical systems (non-Boltzmann)…
We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the non-equilibrium properties of the system. We derive a general dynamical density functional theory (DDFT)…
We derive from first principles (without resorting to the replica trick) a density functional theory for fluids in quenched disordered matrices (QA-DFT). We show that the disorder-averaged free energy of the fluid is a functional of the…
The main goal of this paper is to extend and apply the principle of maximum entropy (MaxEnt) to incomplete quantum process estimation tasks. We will define a so-called process entropy function being the von Neumann entropy of the state…
Based on a generalized local Kolmogorov-Hill equation expressing the evolution of kinetic energy integrated over spheres of size $\ell$ in the inertial range of fluid turbulence, we examine a possible definition of entropy and entropy…