Related papers: Understanding Trap States in InP and GaP Quantum D…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
We investigate numerically and experimentally the properties of a two color optical fiber taper trap, for which the evanescent field of the modes in the fiber taper give rise to a three-dimensional trapping potential. Experimentally, we use…
We investigate controlled collisions between trapped but separated ultracold atoms. The interaction between atoms is treated self-consistently using an energy-dependent delta-function pseudopotential model, whose validity we establish. At a…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. Here, we develop a model Hamiltonian based on atomistic…
The basic properties of point defects (atomic geometry, the position of charge-transfer levels, and formation energies) on the (110) surface of GaAs, GaP, and InP have been calculated employing density-functional theory. Based on these…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
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…
The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We report on a atomistic theory of electronic structure and optical properties of a single InAs quantum dot grown on InP patterned substrate. The spatial positioning of individual dots using InP nano-templates results in a quantum dot…
One of the central problems in quantum mechanics is to determine the ground state properties of a system of electrons interacting via the Coulomb potential. Since its introduction by Hohenberg, Kohn, and Sham, Density Functional Theory…
We examine the motions of particles in quadrupole ion traps as a function of damping and trapping forces, including cases where nonlinear damping or nonlinearities in the electric field geometry play significant roles. In the absence of…
Density-functional Theory (DFT) approaches have recently been used to judge the topological order of various materials despite its well-known band gap underestimation. Use of the more accurate quasi-particle GW approach reveals here few…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
We present a multiscale quantum-defect theory (QDT) for two identical atoms in a symmetric harmonic trap that combines the quantum-defect theory for the van der Waals interaction [B. Gao, Phys. Rev. A \textbf{64}, 010701(R) (2001)] at short…
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…
We analyze theoretically the effects of electron-electron and electron-phonon interactions in the dynamics of a system of a few electrons that can be trapped to a localized state and detrapped to an extended band state of a small quantum…
We study the optical properties of highly anisotropic quantum dot structures (quantum dashes) characterized by the presence of two trapping centers located along the structure. Such a system can exhibit some of the properties characteristic…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…