Related papers: Organic Molecules on Wide-Gap Insulators: Electron…
A heterostructure of a semi-infinite metal and a Mott insulator is considered. It is supposed that both materials have an identical lattice spacing and hopping integrals and differ in the Hubbard repulsion which is negligible in the metal…
Attachment of chemical substituents (such as polar moieties) constitutes an efficient and convenient way to modify physical and chemical properties of conjugated polymers and oligomers. Associated modifications in the molecular electronic…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
We have applied a many-body Wannier functions method to theoretically calculate an excitonic optical conductivity spectrum and energy structure in a one-dimensional (1D) Mott insulator at absolute zero temperature with large system size.…
Carrier multiplication by singlet exciton fission enhances photovoltaic conversion efficiencies in organic solids. This decay of one singlet exciton into two triplet states promises to overcome the Shockley-Queisser limit as up to two…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely isonicotinic acid on rutile TiO$_2$(110). The molecule-substrate…
Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…
We study the texture of the exciton condensate at low temperatures in an independently gated electron-hole bilayer system. A model Hamiltonian is solved in real space within a mean-field approximation. It is found that, with increased…
The optical spectra of CdSe nanocrystals up to 55 A in diameter are analyzed in a wide range of energies from the fine structure of the low-energy excitations to the so-called high-energy transitions. We apply a symmetry-based method in two…
We carry out simulations of the collision of two components of an adiabatically divided, quasi-2D BEC. We identify under, over and critically damped regimes in the dipole oscillations of the components according to the balance of internal…
We discuss the current status of a computational approach which allows to evaluate the dielectric matrix, and hence electronic excitations like optical properties, including local field and excitonic effects. We introduce a recent numerical…
We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient temperature and 5-90 GPa pressures using Quantum Monte Carlo methods and Many-Body Perturbation Theory. In this range, the system changes from a…
We present a quantitative theory of optical absorption polarized transverse to the tube axes in semiconducting single-walled carbon nanotubes. Transverse optical absorption in semiconducting single-walled carbon nanotubes is to an exciton…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
We study the dynamical phase transition out of an excitonic insulator phase after photo-excitation using a time-dependent extension of the selfconsistent GW method. We connect the evolution of the photoemission spectra to the dynamics of…
In condensed-matter physics, electronic Mott insulators have triggered considerable research due to their intricate relation with high-temperature superconductors. However, unlike atomic systems for which Mott phases were recently shown for…