相关论文: Vortex formation in quantum dots in high magnetic …

We employ the density functional Kohn-Sham method in the local spin-density approximation to study the electronic structure and magnetism of quasi one-dimensional periodic arrays of few-electron quantum dots. At small values of the lattice…

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree-Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave…

We study the ground state properties of rectangular quantum dots by using the spin-density-functional theory and quantum Monte Carlo methods. The dot geometry is determined by an infinite hard-wall potential to enable comparison to…

Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic…

The mechanical effects in finite two-dimensional electron systems (quantum dots or droplets) in a strong perpendicular magnetic field are studied. It is shown that, due to asymmetry of the cyclotron dynamics, an additional in-plane electric…

Magnetic-dipolar-mode (MDM) oscillations in a quasi-2D ferrite disk show unique dynamical symmetry properties resulting in appearance of topologically distinct structures. Based on the magnetostatic (MS) spectral problem solutions, in this…

Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable {\em ab initio} calculations by models based on paradigmatic physics from high- and…

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…

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the…

The exact diagonalization technique is used to study many-particle properties of interacting electrons with spin, confined in a two-dimensional harmonic potential. The single-particle basis is limited to the lowest Landau level. The results…

This work presents an alternative, general, and in-principle exact extension of electronic Kohn-Sham density functional theory (KS-DFT) to the fully quantum-mechanical molecular problem. Unlike in existing multi-component or…

The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…

We apply quantum electrodynamical density functional theory to obtain the electronic density, the spin polarization, as well as the orbital and the spin magnetization of square periodic arrays of quantum dots or antidots subjected to the…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

Density functional theory (DFT) has transformed our ability to investigate and understand electronic ground states. In its original formulation, however, DFT is not suited to addressing (e.g.) degenerate ground states, mixed states with…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…

Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

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…