Related papers: Entropic Density Functional Theory
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…
We give a variational formulation of classical statistical mechanics where the one-body density and the local entropy distribution constitute the trial fields. Using Levy's constrained search method it is shown that the grand potential is a…
This paper develops a quantitatively accurate first-principles description for the frequency and the linewidth of collective electronic excitations in inhomogeneous weakly disordered systems. A finite linewidth in general has intrinsic and…
In the last 50 years, equilibrium density functional theory (DFT) has been proven to be a powerful, versatile and predictive approach for the statics and structure of classical particles. This theory can be extended to the nonequilibrium…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
A novel principle is presented which allows for the proof of bounded weak solutions to a class of physically relevant, strongly coupled parabolic systems exhibiting a formal gradient-flow structure. The main feature of these systems is that…
A fundamental assumption of the dynamical density functional theory (DDFT) of colloidal systems is that a grand-canonical free energy functional may be employed to generate the thermodynamic driving forces. Using one-dimensional hard-rods…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Recent literature in the last Maximum Entropy workshop introduced an analogy between cumulative probability distributions and normalized utility functions. Based on this analogy, a utility density function can de defined as the derivative…
Classical density functional theory (DFT) is the primary method for investigations of inhomogeneous fluids in external fields. It requires the excess Helmholtz free energy functional as input to an Euler-Lagrange equation for the one-body…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
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…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
A new method ( PI-DFT ) which combines path integrals and density functional theory is proposed as a pathway to many fields of physics. Within path integral theory it is possible to construct particle densities without explicitly…
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…
We describe in great generality features concerning constrained entropic, functional variational problems that allow for a broad range of applications. Our discussion encompasses not only entropies but, potentially, any functional of the…
A Density Matrix Functional theory is constructed semi-empirically for the two-level Lipkin model. This theory, based on natural orbitals and occupation numbers, is shown to provide a good description for the ground state energy of the…