Related papers: Lattice Density-Functional Theory for Quantum Chem…
This contribution reviews a selection of findings on atomic density functions and discusses ways for reading chemical information from them. First an expression for the density function for atoms in the multi-configuration Hartree--Fock…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…
The fabrication, utilisation, and efficiency of quantum technologies rely on a good understanding of quantum thermodynamic properties. Many-body systems are often used as hardware for these quantum devices, but interactions between…
We continue our earlier work [Ana Maria Rey, B. L. Hu, Esteban Calzetta, Albert Roura and Charles W. Clark, Phys. Rev. A 69, 033610 (2004)] on the nonequilibrium dynamics of a Bose Einstein condensate (BEC) selectively loaded into every…
Quantum computing has recently exhibited great potentials in predicting chemical properties for various applications in drug discovery, material design, and catalyst optimization. Progress has been made in simulating small molecules, such…
Motivated by current interest in strongly correlated quasi-one-dimensional (1D) Luttinger liquids subject to axial confinement, we present a novel density-functional study of few-electron systems confined by power-low external potentials…
A nuclear density functional can be used to find the binding energy and shell structure of nuclei and the energy gap in superconducting nuclear matter. In this paper, we study the possible application of a nuclear density functional theory…
Using methods of kinetic theory and liquid state theory we propose a description of the non-equilibrium behavior of molecular fluids which takes into account their microscopic structure and thermodynamic properties. The present work…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
A conceptual difficulty in formulating the density functional theory of the fractional quantum Hall effect is that while in the standard approach the Kohn-Sham orbitals are either fully occupied or unoccupied, the physics of the fractional…
In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exact density-to-wavefunction map that underly the…
Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…
The ground-state properties of the Hubbard model with attractive local pairing interactions are investigated in the framework of lattice density-functional theory. A remarkable correlation is revealed between the interaction-energy…
The Hubbard model is one of the primary models for understanding the essential many-body physics in condensed matter systems such as Mott insulators and cuprate high-Tc superconductors. Recent advances in atomically precise fabrication in…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We consider density-density correlations in the one-dimensional Hubbard model at half filling. On intuitive grounds one might expect them to exhibit an exponential decay. However, as has been noted recently, this is not obvious from the…