相关论文: Ensemble density functional theory of the fraction…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
In this paper we consider the three-particle density correlation function for a fractional quantum Hall liquid. The study of this object is motivated by recent experimental studies of fractional quantum Hall systems using inelastic light…
It is shown, that a spectrum generating algebras and wave functions for the integral and fractional quantum Hall effect are related by the non-unitary similarity transformation. This transformation corresponds to the introduction of the…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
We discuss in many details two quantum mechanical models of planar electrons which are very much related to the Fractional Quantum Hall Effect. In particular, we discuss the localization properties of the trial ground states of the models…
Within Current Density Functional Theory, we have studied a quantum dot made of 210 electrons confined in a disk geometry. The ground state of this large dot exhibits some features as a function of the magnetic field (B) that can be…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…
Partition density functional theory is a formally exact procedure for calculating molecular properties from Kohn-Sham calculations on isolated fragments, interacting via a global partition potential that is a functional of the fragment…
We investigate the algebraic structure of flat energy bands a partial filling of which may give rise to a fractional quantum anomalous Hall effect (or a fractional Chern insulator) and a fractional quantum spin Hall effect. Both effects…
A two-dimensional array of quantum dots in a magnetic field is considered. The electrons in the quantum dots are described as unitary random matrix ensembles. The strength of the magnetic field is such that there is half a flux quantum per…
Classical density functional theory for finite temperatures is usually formulated in the grand-canonical ensemble where arbitrary variations of the local density are possible. However, in many cases the systems of interest are closed with…
The physics of the fractional quantum Hall effect is the physics of interacting electrons confined to a macroscopically degenerate Landau level. In this Chapter we discuss the theory of the quantum Hall effect in systems where the electrons…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular magnetic field, that…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…