Related papers: Solid-state optical absorption from optimally-tune…
We have performed self-consistent calculations for first and second row atoms using a variant of density-functional theory, the optimized effective potential method, with an approximation due to Krieger, Li and Iafrate and a…
In the framework of density functional theory a formalism to describe electronic transport in the steady state is proposed which uses the density on the junction and the {\em steady current} as basic variables. We prove that, in a finite…
We present a systematic study of the photo-absorption spectra of various Si$_{n}$H$_{m}$ clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT…
Conditional Measurement scheme which employs linear optical elements and photon detection is the fertile ground for nonclassical state generation. We consider a simple setup that requires a coherent state and a number state as inputs of the…
We calculate the excitation spectrum of single-layer MoS$_2$ at several hydrogen coverages by using a method based on first-principles Density-Matrix Time-Dependent Density-Functional Theory (TDDFT). Our results show that the fully…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
We model the Hartree-exchange-correlation potential of Kohn-Sham density-functional theory adopting a novel strategy inspired by the strictly-correlated-electrons limit and relying on the exact decomposition of the potential based on the…
In this paper, we report theoretical calculations of the photo-induced absorption (PA) spectrum of naphthalene and anthracene, with the aim of understanding those excited states, which are invisible in the linear optical absorption. The…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
We have performed first principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides:…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We explain the nature of the electronic band gap and optical absorption spectrum of Carbon - Boron Nitride (CBN) hybridized monolayers using density functional theory (DFT), GW and Bethe-Salpeter equation calculations. The CBN…
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulations. Equilibrated ionic configurations are generated using…
A simple optimization scheme is used to compute the density-density response function of an electron liquid. Higher order terms in the perturbation expansion beyond the random phase approximation are summed approximately by enforcing the…
The technologies of heating, photovoltaics, water photocatalysis and artificial photosynthesis depend on the absorption of light and novel approaches such as coherent absorption from a standing wave promise total dissipation of energy.…
Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using micro- and radio-waves, it…
Coherent states of the quantum electromagnetic field, the quantum description of ideal laser light, are prime candidates as information carriers for optical communications. A large body of literature exists on their quantum-limited…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…