Related papers: Interpreting Ultrafast Electron Transfer on Surfac…
The effect of hydrogen adsorption on the magnetic properties of an Fe$_3$ cluster immersed in a Cu(111) surface has been calculated using densifty functional theory and the results used to parametrize an Alexander-Anderson model which takes…
The computational study of energy storage and conversion processes calls for simulation techniques that can reproduce the electronic response of metal electrodes under electric fields. Despite recent advancements in machine-learning methods…
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic…
Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In transition metal oxides they are particularly structured but…
We introduced a new electron density n({\epsilon}) by projecting the spatial electron density n(r) onto the energy coordinate {\epsilon} defined with the external potential \upsion (r) of interest. Then, a density functional theory (DFT)…
We investigate the adsorption of a single tetracyanoethylene (TCNE) molecule on the silver (001) surface. Adsorption structures, electronic properties, and scanning tunneling microscopy (STM) images are calculated within density-functional…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
Hybrid quantum dot (QD) / transition metal dichalcogenide (TMD) heterostructures are attractive components of next generation optoelectronic devices, which take advantage of the spectral tunability of QDs and the charge and exciton…
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (C$_5$H$_6$N$_2$O$_2$) molecule on Cu(110) surface. In the most stable energetic…
We report on the theoretical description of secondary electron emission due to resonant charge transfer occurring during the collision of metastable nitrogen molecules with dielectric surfaces. The emission is described as a two step…
We present absorption coefficient {\alpha}({\omega}), transverse dielectric function {\epsilon}({\omega}), optical conductivity {\sigma}({\omega}), and reflectance R({\omega}) calculated for an emeraldine salt conducting polymer in its…
We present a first-principles study of the atomic hydrogen adsorption onto the Be(10\={1}0) thin film. There are two types of Be(10\={1}0) surfaces according to the interlayer spacing between the surface and its nearest-neighbor layer. We…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…
An analytical N-layer model for charge transport close to a surface is derived from the solution of Poisson's equation and used to describe distance-dependent electrical four-point measurements on the microscale. As the N-layer model…
A metamaterial composed of thin metallic strips as an efficient broadband absorber in the mid-infrared spectrum is investigated. Here the matching between dielectric and geometrical properties of the individual elements is critical to…
The excitation of the spin degrees of freedom of an adsorbed atom by tunneling electrons is computed using a strong coupling theory. The excitation process is shown to be a sudden switch between the initial state determined by the…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
The infrared range optical absorption mechanism of Carbon-Copper composite thin layer coated on the Diamond-Like Carbon (DLC) buffer layer has been investigated. By consideration of weak interactions between copper nanoparticles in their…