Related papers: Rigorous Density Functional Theory for Inhomogeneo…

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…

Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…

The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $\phi_1$,…

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…

We investigate degenerate quantum gases in one dimension trapped in a harmonic potential that is split in the centre by a pointlike potential. Since the single particle eigenfunctions of such a system are known for all strengths of the…

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

The solvation of hydrophobic solutes in water is special because liquid and gas are almost at coexistence. In the common hypernetted chain approximation to integral equations, or equivalently in the homogenous reference fluid of molecular…

We derive a description of the spatially inhomogeneous Bose-Einstein condensate which treats the system locally as a homogeneous system. This approach, similar to the Thomas-Fermi model for the inhomogeneous many-particle fermion system, is…

A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density…

Density functional theory maps an interacting Hamiltonian onto the Kohn-Sham Hamiltonian, an explicitly free model with identical local fermion densities. Using the interaction distance, the minimum distance between the ground state of the…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

We propose a lattice density-functional theory for {\it ab initio} quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. The exact functional map from the density profile to the…

Thomas-Fermi theory for Bose condesates in inhomogeneous traps is revisited. The phase-space distribution function in the Thomas-Fermi limit is $f_0(\bold{R},\bold{p})$ $\alpha$ $\delta(\mu - H_{cl})$ where $H_{cl}$ is the classical…

We develop a density functional treatment of non-interacting abelian anyons, which is capable, in principle, of dealing with a system of a large number of anyons in an external potential. Comparison with exact results for few particles…

The exchange-correlation energy in Kohn-Sham density functional theory is expressed as a functional of the electronic density and the Kohn-Sham orbitals. An alternative to Kohn-Sham theory is to express the energy as a functional of the…

We present a new exact method to numerically compute the thermodynamical properties of an interacting Bose gas in the canonical ensemble. As in our previous paper (Phys. Rev. A, 63 023606 (2001)), we write the density operator $\rho$ as an…

One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…

We study theoretically the phase diagram of strongly coupled two-dimensional Bose-Fermi mixtures interacting with attractive short-range potentials as a function of the particle densities. We focus on the limit where the size of the bound…