相关论文: Ensemble density functional theory of the fraction…
A Hartree--Fock analysis of the ground-state electronic structure of the finite spherical jellium model is carried out for systems containing up to $520$ electrons in a positive background field with densities ranging from $10^{-3}$ to $1$.…
Spin-polarized reconstruction of the v=1 quantum Hall edge is accompanied by a spatial modulation of the charge density along the edge. We find that this is also the case for finite quantum Hall droplets: current spin density functional…
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…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
The quantum Hall effect is investigated in a high-mobility two-dimensional electron gas on the surface of a cylinder. The novel topology leads to a spatially varying filling factor along the current path. The resulting inhomogeneous…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
We study the quantum entanglement structure of integer quantum Hall states via the reduced density matrix of spatial subregions. In particular, we examine the eigenstates, spectrum and entanglement entropy (EE) of the density matrix for…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
Motivated by fractional quantum Hall effects, we introduce a universal space of statistics interpolating Bose-Einstein statistics and Fermi-Dirac statistics. We connect the interpolating statistics to umbral calculus and use it as a bridge…
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion and ion-electron correlation functions within Chihara's…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…
The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…
The parton theory constructs candidate fractional quantum Hall states by decomposing the physical particles into unphysical partons, placing the partons in integer quantum Hall states, and then gluing the partons back into the physical…
We develop a microscopic formalism to study the fractional quantum Hall plateaus at filling factors $\nu $ away from $1/2\beta$ $\beta$ an integer. The theory is in terms of quasiparticles which carry a charge $e^{\ast}$ equal to…
We introduce new and robust decompositions of mean-field Hartree-Fock (HF) and Kohn-Sham density functional theory (KS-DFT) relying on the use of localized molecular orbitals and physically sound charge population protocols. The new…
We consider quantum spin Hall effect in an anisotropic strip of stripes and address both integer and fractional filling factors. The first model is based on a gradient of spin-orbit interaction in the direction perpendicular to the stripes.…
We derive the effective field theory from the microscopic Hamiltonian of interacting two-dimensional (pseudo) Dirac electrons by performing a statistic gauge transformation. The quantized Hall conductance are expected to be…