相关论文: Electronic Structure of Multiple Dots

Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…

While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…

Triplet supercurrents in multilayer ferromagnetic Josephson junctions with misaligned magnetization can penetrate thicker ferromagnetic barriers compared to the singlet component. Although the static properties of these junctions have been…

Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

Exact eigenstates of the parallel coupled double quantum dots attached to the non-interacting leads taken in zero-bandwidth limit are analytically obtained in each particle and spin sector. The ground state of the half-filled system is…

We propose a mechanism to use scanning tunneling microscopy (STM) for direct measurements of the two-electron singlet-triplet exchange splitting $J$ in diatomic molecular systems, unsing the coupling between the molecule and the substrate…

The electric double layer (EDL) has a pivotal role in screening charges on surfaces as in supercapacitor electrodes or colloidal and polymer solutions. Its structure is determined by correlations between the finite-sized ionic charge…

Approximate density functional theory (DFT) suffers from many-electron self- interaction error, otherwise known as delocalization error, that may be diagnosed and then corrected through elimination of the deviation from exact piecewise…

We investigate the spin of a multielectron GaAs quantum dot in a sequence of nine charge occupancies, by exchange coupling the multielectron dot to a neighboring two-electron double quantum dot. For all nine occupancies, we make use of a…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

Energy spectrum fine structure of triplet two-electron states is investigated theoretically. Spin-orbit interaction induced terms in the effective Hamiltonian of electron-electron interaction are derived for zinc-blende lattice…

Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…

We study two-electron states confined in two coupled quantum dots formed by a short-range potential in a two-dimensional topological insulator. It is shown that there is a fairly wide range of the system parameters, where the ground state…

Intermediate spin states that occur in electrostatic dots in the magnetic field regime just beyond the maximum density droplet are investigated. The 5-electron system is studied with exact diagonalization and group theory. The results…

We study the system consisted of two electrons in a quantum dot with a three-dimensional harmonic confinement potential under the effect of a magnetic field. Specifically, two different confinement conditions are considered, one isotropic…

We investigate the coupled dynamics of concentration and charge in asymmetric 1:1 electrolytes, focusing on the interplay between diffusion asymmetry and external electric fields. Using Brownian dynamics simulations and linearized…

A systematic comparative study has been performed to better understand DFT$+U$ (density functional theory + $U$) method. We examine the effect of choosing different double counting and exchange-correlation functionals. The calculated energy…

We analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…

We calculate that the electron states of strained self-assembled Ge/Si quantum dots provide a convenient two-state system for electrical control. An electronic state localized at the apex of the quantum dot is nearly degenerate with a state…