Related papers: Hyper-density functional theory of soft matter
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
Mesoscopic theory for soft-matter systems that combines density functional and statistical field theory is derived from the microscopic theory by a systematic coarse-graining procedure. Within the framework of this theory we obtain the…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for…
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid,…
Localized defects, unavoidable in real solids, may be simulated in (generically defect-free) cold-atom systems, e.g., via modifications of the optical lattice. We study the Hubbard model on a square lattice with single impurities, pairs of…
An Ornstein-Zernike approximation for the two-body correlation function embodying thermodynamic consistency is applied to a system of classical Heisenberg spins on a three-dimensional lattice. The consistency condition determined in a…
We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
A thermodynamic framework that predicts the thermal conductivity $\lambda$ of simple fluids beyond the dilute-gas limit is introduced. By generalizing the transition-rate approach of particles on a lattice to conserved quantities in…
We present a first-principles methodology, within the context of linear-response theory, that greatly facilitates the perturbative study of physical properties of metallic crystals. Our approach builds on ensemble density-functional theory…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We develop a rigorous system-agnostic method to predict quantum thermalization in an overwhelming fraction of accessible pure states in a many-body system, entirely in terms of certain out-of-time-ordered correlators of few-body…
We investigate finite-temperature observables in three-dimensional large $N$ critical vector models taking into account the effects suppressed by $1\over N$. Such subleading contributions are captured by the fluctuations of the…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
The Barker-Henderson perturbation theory is a bedrock of liquid-state physics, providing quantitative predictions for the bulk thermodynamic properties of realistic model systems. However, this successful method has not been exploited for…
We explore quantitative descriptors that herald when a many-particle system in $d$-dimensional Euclidean space $\mathbb{R}^d$ approaches a hyperuniform state as a function of the relevant control parameter. We establish quantitative…
The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…
Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. High-fidelity modeling of these systems can be achieved with density functional theory molecular dynamics in…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…