Related papers: A mathematical perspective on density functional p…

The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…

The density functional theory (DFT) is a remarkably successful theory of electronic structure of matter. At the foundation of this theory lies the Kohn-Sham (KS) equation. In this paper, we describe the long-time behaviour of the…

Based on the work of Gorling and that of Levy and Nagy, density-functional formalism for many Fermionic excited-states is explored through a careful and rigorous analysis of the excited-state density to external potential mapping. It is…

Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…

Using the Cornwall-Jackiw-Tomboulis effective action $\Gamma(S)$ for composite operators ($S$ is the full fermion propagator), the phase structure of the massless (2 + 1)-dimensional Thirring model with four-component spinors is…

We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…

We introduce a new generic model of a deformed Composite Fermion-Fermi Surface (CF-FS) for the Fractional Quantum Hall Effect near $\nu=1/2$ in the presence of a periodic density modulation. Our model permits us to explain the recent…

We study the phase diagram of the zero-temperature, one-dimensional Bose-Fermi-Hubbard model for fixed fermion density in the limit of small fermionic hopping. This model can be regarded as an instance of a disordered Bose-Hubbard model…

We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…

From the perspective of perturbation theory, we propose a systematic procedure for the evaluation of the derivative discontinuity (DD) of the exchange-correlation energy functional in Kohn-Sham density functional theory (KS-DFT), wherein…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

A recently developed viewpoint on the fundamentals of density-functional theory for finite interacting spin-lattice systems that centers around the notion of degeneracy regions is presented. It allows for an entirely geometrical description…

Let $\bx_j = \btheta +\bep_j, j=1,...,n$, be observations of an unknown parameter $\btheta$ in a Euclidean or separable Hilbert space $\scrH$, where $\bep_j$ are noises as random elements in $\scrH$ from a general distribution. We study the…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

We present an accurate and efficient real-space formulation of the Hellmann-Feynman stress tensor for $\mathcal{O}(N)$ Kohn-Sham density functional theory (DFT). While applicable at any temperature, the formulation is most efficient at high…

We propose a regularization-independent method for studying a renormalizable field theory nonperturbatively through its Dyson-Schwinger equations. Using QED_4 as an example, we show how the coupled equations determining the nonperturbative…

Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…

A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…