相关论文: Electronic Structure of Multiple Dots

Ground state of two-electron quantum dots in single-valley materials like GaAs is always a spin singlet regardless of what the potential and interactions are. This statement cannot be generalized to the multi-valley materials like $n$-doped…

Two (so-called left and right) variants of N-centered ensemble density-functional theory (DFT) [Senjean and Fromager, Phys. Rev. A 98, 022513 (2018)] are presented. Unlike the original formulation of the theory, these variants allow for the…

We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse…

We use spin-density-functional theory (SDFT) ab initio calculations to theoretically explore the possibility of achieving useful gate control over exchange coupling between cobalt clusters placed on a graphene sheet. By applying an electric…

We use Kohn-Sham spin-density-functional theory to study the statistics of ground-state spin and the spacing between conductance peaks in the Coulomb blockade regime for both 2D isolated and realistic quantum dots. We make a systematic…

We measure singlet-triplet dephasing in a two-electron double quantum dot in the presence of an exchange interaction which can be electrically tuned from much smaller to much larger than the hyperfine energy. Saturation of dephasing and…

SL(2,Z) duality transformations in asymptotically AdS4 x S^7 act non-trivially on the three-dimensional SCFT of coincident M2-branes on the boundary. We show how S-duality acts away from the IR fixed point. We develop a systematic method to…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

Electron tunneling through a system formed by two coupled quantum dots in a parallel geometry is considered within a generalized Anderson model. The dots are assumed to have nearly equal radii but different (and tunable) gate voltages. In…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

A spin-current density-functional theory (SCDFT) is introduced, which takes into account currents of the spin-density and thus currents of the magnetization in addition to the electron density, the non-collinear spin-density, and the…

We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…

Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…

Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…

We discuss the quantum dot-ring nanostructure (DRN) as canonical example of a nanosystem, for which the~interelectronic interactions can be evaluated exactly. The system has been selected due to its tunability, i.e., its electron wave…

We analyze theoretically and experimentally the electronic structure and charging diagram of three coupled lateral quantum dots filled with electrons. Using the Hubbard model and real-space exact diagonalization techniques we show that the…

Electron transport properties in a parallel double-quantum-dot structure with three-terminals are theoretically studied. By introducing a local Rashba spin-orbit coupling, we find that an incident electron from one terminal can select a…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…