Related papers: Electronic Structure of Multiple Dots
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
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.…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
A variational treatment for a two-electron quantum dot (the artificial helium atom) is proposed which leads to exact answer for the ground state energy. Depending on the magnetic field value the singlet-triplet and triplet-triplet…
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…
Recent experiments on semiconductor quantum dots have demonstrated the ability to utilize a large quantum dot to mediate superexchange interactions and generate entanglement between distant spins. This opens up a possible mechanism for…
We study an interacting two-body model with adjustable spin tunneling in the context of the double SSH chains for a quantum dot system. We discovered that varying interaction strengths and spin tunneling significantly influence the…
The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…
In this paper, the electronic structure and bond properties of MoS2, MoSe2 and MoTe2 are studied. Density functional theory (DFT) calculates combined with the binding energy and bond-charge (BBC) model to obtain electronic structure,…
Multideterminant calculations have been performed on model systems to emphasize the role of many-body effects in the general description of charge quantization experiments. We show numerically and derive analytically that a closed-shell…
The spin structure in a magnetic dot, which is an example of a quantum few-body system, is studied as a function of exchange coupling strength and dot size with in the semiclassical approximation on a discrete lattice. As the exchange…
The description of interacting many-electron systems in external magnetic fields is considered in the framework of the optimized effective potential method extended to current-spin-density functional theory. As a case study, a…
The electronic structure of two vertically coupled quantum dots containing two electrons is investigated in the presence of interdot tunneling. Our approach also includes the interdot exchange and we find that the tunneling is affected by…
When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
We study the artificial molecular states formed in laterally coupled double semiconductor nanorings by systems containing one, two and three electrons. An interplay of the interring tunneling and the electron-electron interaction is…
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 bound state spectra of the doublet states in three-electron atomic systems are investigated. By using different variational expansions we determine various bound state properties in these systems. Such properties include the…
Electron wave function entanglement and spin reconfiguration as source of electron correlation are investigated. Properties of correlation function are shown to have the best concordance with experimental data under supposition that…