Related papers: Understanding Trap States in InP and GaP Quantum D…

The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…

The optical response of (InGa)(AsSb)/GaAs quantum dots (QDs) grown on GaP (001) substrates is studied by means of excitation and temperature-dependent photoluminescence (PL), and it is related to their complex electronic structure. Such QDs…

We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the CP density from a series of independent Kohn-Sham (KS) DFT…

Electronic trap states are a critical yet unavoidable aspect of semiconductor devices, impacting performance of various electronic devices such as transistors, memory devices, solar cells, and LEDs. The density, energy level, and position…

This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…

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…

We investigate the ground-state properties of trapped fermion systems described by the Hubbard model with an external confining potential. We discuss the universal behaviors of systems in different regimes: from few particles, i.e. in…

We present a theoretical study of vacuum-induced coherence in a pair of vertically stacked semiconductor quantum dots. The process consists in a coherent excitation transfer from a single-exciton state localized in one dot to a delocalized…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Quasiparticles represent an intrinsic source of perturbation for superconducting qubits, leading to both dissipation of the qubit energy and dephasing. Recently, it has been shown that normal-metal traps may efficiently reduce the…

Hydrogen segregation to vacancies in the surface and subsurface layers of (111) and (100) surfaces of Pd is studied in the density functional theory (DFT) approach. Adsorption energies and configurations of various clusters of H atoms at…

Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…

We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…

We describe one-dimensional photonic crystals that support a guided mode suitable for atom trapping within a unit cell, as well as a second probe mode with strong atom-photon interactions. A new hybrid trap is analyzed that combines optical…

A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…

The widely-used Kohn-Sham implementation of density functional theory (DFT) maps a system of interacting electrons onto an auxiliary non-interacting one and is presumably inaccurate for strongly correlated materials. We present a concrete…

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random…

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy…