Related papers: About density functional theory interpretation
Resonance states of a two-electron quantum dot are studied using a variational expansion with both real basis-set functions and complex scaling methods. The two-electron entanglement (linear entropy) is calculated as a function of the…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
Calculations for two electrons in an elliptic quantum dot, using symmetry breaking at the unrestricted Hartree-Fock level and subsequent restoration of the broken parity via projection techniques, show that the electrons can localize and…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
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…
Presented here are calculations of the distortion of the density of an electron gas due to the electrostatic field of a proton. Several models based upon the local density approximation (LDA) of density functional theory [linear response…
Using the example of a Dirac particle in external static fields, Dirac theory is reformulated as a one-particle quantum theory in the space of normalized two-component spinors. In this formulation, the Dirac operator ``splits'' into two…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
An equation proposed by Levy, Perdew and Sahni in 1984 [PRA 30, 2745 (1984)] is an orbital--free formulation of density functional theory. However, this equation describes a bosonic system. Here, we analyze on a very fundamental level, how…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
Density functional theory is discussed in the context of one-particle systems. We show that the ground state density $\rho_0(x)$ and energy $E_0$ are simply related to a family of external potential energy functions with ground state wave…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
Depending on the recent experiments and some new way of explaining electron we have developed here equations for velocities of different mode with the charge density. This includes as well how the charge-density can be distributed in the…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
In this work, we explore two classes of density dependent relativistic mean-field models, their predictions of proton fractions at high densities and neutron star structure. We have used a metamodelling approach to these relativistic…
The electron structure functions are studied in polarized $e^+e^-$ scattering. The formulae for longitudinally and transversely polarized electrons are presented. The smallnes of the electron mass leads to negligible cross-sections and…
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…