Related papers: Revisiting Molecular Dissociation in Density Funct…
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special circumstance that the Kohn-Sham (KS) highest-occupied…
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance $r_{12}$ (intracule density) when the electron-electron interaction is…
Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic confinement potential under the effect of a magnetic field. Specifically, two different confinement conditions are considered, one isotropic…
We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…
We investigate the properties of many-electron systems in two-dimensional polygonal (triangle, square, pentagon, hexagon) potential wells by using the density functional theory. The development of the ground state electronic structure as a…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
We present analytic expressions for the exact density functional and Kohn-Sham Hamiltonian of simple tight-binding models of correlated electrons. These are the single- and double-site versions of the Anderson, Hubbard and spinless fermion…
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…
The conductance through a serial double dot structure for which the inter-dot tunneling is stronger than the tunneling to the leads is studied using the numerical density matrix renormalization group method and analytic arguments. When the…
A rigorous derivation of the density functional in the Hohenberg-Kohn theory is presented. With no assumption regarding the magnitude of the electric coupling constant $e^2$ (or correlation), this work provides a firm basis for…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
The orbital, spin and valley degrees of freedom in silicon quantum dots support many modes of spin qubit operation. However, it is generally challenging to obtain information about the energy level spectrum over large ranges of parameter…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
In the context of the density functional theory we consider the single particle excitation spectra of electron systems. As a result, we have related the single particle excitations with the eigenvalues of the corresponding Kohn-Sham…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…