Related papers: Degeneracy and size consistency in electronic dens…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
We present two methods of calculating the spatial entanglement of an interacting electron system within the framework of density-functional theory. These methods are tested on the model system of Hooke's atom for which the spatial…
We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…
Correspondences between the Thomson Problem and atomic electron shell-filling patterns are observed as systematic non-uniformities in the distribution of potential energy necessary to change configurations of $N\le 100$ electrons into…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
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…
Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…
We formulate the Kohn-Sham equations for the fractional quantum Hall effect by mapping the original electron problem into an auxiliary problem of composite fermions that experience a density dependent effective magnetic field.…
We prove that the electronic density of atomic and molecular eigenfunctions is smooth away from the nuclei. The result is proved without decay assumptions on the eigenfunctions.
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. In this Part~II of a…
We theoretically consider coherence times for spins in two quantum computer architectures, where the qubit is the spin of an electron bound to a P donor impurity in Si or within a GaAs quantum dot. We show that low temperature decoherence…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…
One of the most important open challenges in modern Kohn-Sham (KS) density-functional theory (DFT) is the correct treatment of fractional electron charges and spins. Approximate exchange-correlation (XC) functionals struggle to do this in a…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function…
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that,…
In this article we review our work on the dynamics and decoherence of electron and hole spins in single and double quantum dots. The first part, on electron spins, focuses on decoherence induced via the hyperfine interaction while the…
The ground state electron density -- obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations -- contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…