Related papers: Variational Principle of Classical Density Functio…
An overview of several recent developments in density functional theory for classical inhomogeneous liquids is given. We show how Levy's constrained search method can be used to derive the variational principle that underlies density…
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…
A stochastic minimization method for a real-space wavefunction, $\Psi({\bf r}_{1},{\bf r}_{2}\ldots{\bf r}_{n})$, constrained to a chosen density, $\rho({\bf r})$, is developed. It enables the explicit calculation of the Levy constrained…
We develop a novel data-driven approach to the inverse problem of classical statistical mechanics: given experimental data on the collective motion of a classical many-body system, how does one characterise the free energy landscape of that…
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function $\psi$ to be a functional of…
We reconsider the density functional theory of nonuniform classical fluids from the point of view of convex analysis. From the observation that the logarithm of the grand-partition function $\log \Xi [\phi]$ is a convex functional of the…
The constrained-search principle introduced by Levy and Lieb, is proposed as a practical, though conceptually rigorous, link between Density Functional Theory (DFT) and Quantum Monte Carlo (QMC). The resulting numerical protocol realizes in…
In this chapter we first review the Levy-Lieb functional, which gives the lowest kinetic and interaction energy that can be reached with all possible quantum states having a given density. We discuss two possible convex generalizations of…
When can we map a classical density profile to an external potential? In equilibrium, without time dependence, the one-body density is known to specify the external potential that is applied to the many-body system. This mapping from a…
In this paper we propose the idea of expanding the space of variations in standard variational calculations for the energy by considering the wave function $\psi$ to be a functional of a set of functions $\chi: \psi = \psi[\chi]$, rather…
The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…
The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…
A density-functional theory is developed based on the Maxwell--Schr\"odinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and…
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…
Lieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The Hohenberg-Kohn and Lieb variation principles are…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
n a recent paper we proposed the expansion of the space of variations in energy calculations by considering the approximate wave function $\psi$ to be a functional of functions $\chi: \psi = \psi[\chi]$ rather than a function. For the…
The constrained-search formulation of Levy and Lieb provides a concrete mapping from N-representable densities to the space of N-particle wavefunctions and explicitly defines the universal functional of density functional theory. We…