Related papers: Excitonic effects in solids described by time-depe…
Excitonic contributions to absorption and photocurrent generation in semiconductor nanostructures are described theoretically and simulated numerically using steady-state non-equilibrium Green's function theory. In a first approach, the…
Excitonic insulator is a coherent electronic phase that results from the formation of a macroscopic population of bound particle-hole pairs - excitons. With only a few candidate materials known, the collective excitonic behavior is…
Excitonic effects in the optical absorption spectra of solids can be described with time-dependent density-functional theory (TDDFT) in the linear-response regime, using a simple class of approximate, long-range corrected (LRC)…
Many-body effects are known to play a crucial role in the electronic and optical properties of solids and nano-structures. Nevertheless the majority of theoretical and numerical approaches able to capture the influence of Coulomb…
We have calculated the frequency-dependent exact exchange (EXX) kernel of time-dependent (TD) density functional theory employing our recently proposed computational method based on cubic splines. With this kernel we have calculated the…
We present a channel-resolved interpretation of laser-driven Coulomb explosion of the HCl dimer from an ensemble of trajectories. Three dominant outcomes are identified: a minor three-body channel and two four-body channels (sequential and…
We quantify the excitonic coupling in the homodimer of dimeric Venus fluorescent protein using a quantum-classical hybrid workflow. Employing a transition-density coupling formalism, we calculate $J = 74.38~\mathrm{cm^{-1}}$, which is 5.6…
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…
We study the thermal conductivity in the excitonic insulator using a simple quasi one-dimensional two-band model consisting of electron and hole bands with the Coulomb interactions between these bands. Based on the linear response theory…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-dependence of the exchange-correlation kernel is necessary for…
The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Excitons, electron-hole pairs bound by the Coulomb potential, are fundamental quasiparticles of coherent light-matter interaction energizing processes from photosynthesis to optoelectronics. Excitons are observed in semiconductors, and…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Nonradiative exciton lifetime in silicon is determined by comparison of the experimental and theoretical curves of bulk minority charge carriers lifetime on doping and excitation levels. This value is used to analyze the influence of…
The discontinuous character of the exact exchange-correlation $(xc)$ energy functional of Density Functional Theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an \emph{ab-initio} $xc$…
We develop a microscopic theory of the linear electromagnetic response of bilayer excitonic insulators relevant to electron-hole double-layer systems. Using a self-consistent Hartree-Fock description of the excitonic ground state and…
Charge-transfer excitons possessing long radiative lifetime and net permanent dipole moment are highly appealing for quantum dot (QD) based energy harvesting and photodetecting devices, in which the efficiency of charge separation after…
We calculate the critical temperature below which an excitonic insulator exists at the pressure-induced semiconductor-semimetal transition. Our approach is based on an effective-mass model for valence and conduction band electrons…