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A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…

In this paper, we study numerical discretizations to solve density functional models in the "strictly correlated electrons" (SCE) framework. Unlike previous studies our work is not restricted to radially symmetric densities. In the SCE…

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…

Methods for estimating the correlation energy of molecules and other electronic systems are discussed based on the assumption that the correlation energy can be partitioned between atomic regions. In one method, the electron density is…

The nature of the explicit dependence on the particle number N and on the spin number N_s of the Lieb definition for the energy density functional is examined both in spin-free and in spin-polarized density functional theory. First, it is…

Over the years, several schemes have been proposed to describe multireference systems with Kohn-Sham Density Functional Theory. Problematic is the combination of two aspects: the Kohn-Sham reference wavefunction is usually taken to be a…

We examine the equilibrium properties of hot, dilute, non-relativistic plasmas. The partition function and density correlation functions of a classical plasma with several species are expressed in terms of a functional integral over…

Computing correlation functions in strongly-interacting quantum systems is one of the most important challenges of modern condensed matter theory, due to their importance in the description of many physical observables. Simultaneously, this…

Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…

A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…

We perform the Hamiltonian analysis for the lowest-order effective action, up to second order in derivatives, of the complete Horava theory. The model includes the invariant terms that depend on \partial_i ln N proposed by Blas, Pujolas and…

We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…

The Heisenberg Lie algebras over an algebraically closed field F of characteristic p > 0 always admit a family of restricted structures. We use the ordinary 1- and 2-cohomology spaces with adjoint coefficients to compute the restricted 1-…

Pairwise likelihood is a useful approximation to the full likelihood function for covariance estimation in high-dimensional context. It simplifies high-dimensional dependencies by combining marginal bivariate likelihood objects, thus making…

We prove a log-Sobolev inequality for a certain class of log-concave measures in high dimension. These are the probability measures supported on the unit cube in R^n whose density takes the form exp(-H) where the function H is assumed to be…

We present a constructive solution to the N-representability problem---a full characterization of the conditions for constraining the two-electron reduced density matrix (2-RDM) to represent an N-electron density matrix. Previously known…

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to construct an approximation for the exchange-correlation term of the Kohn-Sham approach. The resulting exchange-correlation potential is able to…

The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…

For closed-shell systems, the local density approximation (LDA) and the LYP, BLYP, and B3LYP functionals are shown to be compatible with reference-state one-particle density-matrix theory, where this recently introduced formalism is based…

The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…