Related papers: Electronic Structure Calculations with Dynamical M…
We present a detailed analysis of the broken-symmetry mean-field solutions using a four-electron rectangular quantum dot as a model system. Comparisons of the density-functional theory predictions with the exact ones show that the symmetry…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
We calculate, via spin density functional theory (SDFT) and exact diagonalization, the eigenstates for electrons in a variety of external potentials, including double and triple dots. The SDFT calculations employ realistic wafer profiles…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
Two forms of relativistic density functional are derived from Dirac equation. Based on their structure analysis model of split electron is proposed. In this model electric charge and mass of electron behave like two point-like particles. It…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects ranging from semiconductor devices to the interior of giant…
Electronic correlation is a fundamental topic in many-electron systems. To characterize this correlation, one may introduce the concept of exchange-correlation hole. In this paper, we first briefly revisit its definition and relation to…
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
We report the electronic structure of monoclinic CuO as obtained from first principles calculations utilizing density functional theory plus effective Coulomb interaction (DFT + U) method. In contrast to standard DFT calculations taking…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
Kinetic energy functionals of the electronic density are used to model large systems in the context of density functional theory, without the need to obtain electronic wavefunctions. We discuss the problems associated with the application…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The spectral representation is an effecient tool to explore electrical properties of material mixtures. It separates the contributions of geometrical topology and intrinsic properties of the constituents in the system. The aim of this paper…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
In this chapter, we provide a review of ground-state Kohn-Sham density-functional theory of electronic systems and some of its extensions, we present exact expressions and constraints for the exchange and correlation density functionals,…
Linear response time-dependent density functional theory is used to study low-lying electronic continuum states of targets that can bind an extra electron. Exact formulas to extract scattering amplitudes from the susceptibility are derived…