Related papers: Modelling the photochrome-TiO2 interface with Beth…
We prove the existence of the exact density-functional theory formalism for open electronic systems, and develop subsequently an exact time-dependent density-functional theory (TDDFT) formulation for the dynamic response. The TDDFT…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
We developed the formal connection of the field theoretical Bethe-Salpeter equation including the ladder approximation with its representation on the light-front for a bosonic model. We use the light-front Green's function for the…
We present a method for computing optical absorption spectra by means of a Bethe-Salpeter equation approach, which is based on a conserving linear response calculation for electron-hole coherences in the presence of an external…
Photochemical reactions on semiconductors are anisotropic, since they occur with different rates on surfaces of different orientation. Understanding the origin of this anisotropy is crucial to engineering more efficient photocatalysts. In…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results…
We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
We describe a mathematical model for heterojunctions in semiconductors which can be used, e.g., for modeling higher efficiency solar cells. The continuum model involves well-known drift-diffusion equations posed away from the interface.…
We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body…
Artificial semiconductor heterostructures played a pivotal role in modern electronic and photonic technologies, providing a highly effective mean for the manipulation and control of carriers, from the visible to the far-infrared. Despite…
Hybridisation is a powerful strategy towards the next generation of multifunctional materials for environmental and sustainable energy applications. Here, we report a new inorganic nanocarbon hybrid material prepared with atomically…
Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rutile TiO$_2$(110). Catechol is often used as an anchoring group for larger more complex organic and inorganic dyes on TiO$_2$ and forms a…
We present an efficient implementation of the Bethe-Salpeter equation (BSE) method for obtaining core-level spectra including x-ray absorption (XAS), x-ray emission (XES), and both resonant and non-resonant inelastic x-ray scattering…
The predictive power of the ab initio Bethe-Salpeter equation (BSE) approach, rigorously based on many-body Green's function theory but incorporating information from density functional theory, has already been demonstrated for the optical…
A profound understanding of terahertz (THz) spin and charge currents in heterostructures involving ferromagnets (FMs) and two-dimensional (2D) materials promises emerging applications in high-speed sensing and data processing. Yet,…