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An efficient first principles approach to calculate X-ray magnetic circular dichroism (XMCD) and X-ray natural circular dichroism (XNCD) is developed and applied in the near edge region at the K-and L1-edges in solids. Computation of…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Core-electron x-ray photoelectron spectroscopy is a powerful technique for studying the electronic structure and chemical composition of molecules, solids and surfaces. However, the interpretation of measured spectra and the assignment of…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…
Photoabsorption spectra of N$_2$ and CO were recorded at 900K, using the vacuum-ultraviolet Fourier-transform spectrometer at the DESIRS beamline of synchrotron SOLEIL. These high-temperature and high-resolution measurements allow for…
Effects of coupling between an molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using nonequilibrium Green's function method.…
We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…
The far-infrared absorption of triangular and square two-dimensional quantum dots is studied by means of time simulations of the density oscillations within the time-dependent local-spin-density approximation. The absorption is spatially…
We present an approximate analytic solution of the Klein-Gordon equation in the presence of equal scalar and vector generalized deformed hyperbolic potential functions by means of parameteric generalization of the Nikiforov-Uvarov method.…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
In the X-ray spectra of most X-ray dim isolated neutron stars (XDINSs) absorption features with equivalent widths (EWs) of 50 -- 200 eV are observed. We theoretically investigate different models to explain absorption features and compare…
In the present work, we give an analytical non-perturbative treatment of mode-mode coupling and anharmonicity occurring in molecular vibrational systems analyzed by 2D-infrared spectroscopy. This analytical description allows a detailed…
The possible mismatch between the theoretical and experimental absorption of the edge peaks in semiconductors in a magnetic field background may arise due to the approximation scheme used to analytically calculate the absorption…
Cellular scale decision making is modulated by the dynamics of signalling molecules and their diffusive trajectories from a source to small absorbing sites on the cellular surface. Diffusive capture problems are computationally challenging…
Photoabsorption of atomic oxygen in the energy region below the $\rm 1s^{-1}$ threshold in x-ray spectroscopy from {\it Chandra} and {\it XMM-Newton} is observed in a variety of x-ray binary spectra. Photoabsorption cross sections…
For a model of atoms and molecules made from static nuclei and non-relativistic electrons coupled to the quantized radiation field (the standard model of non-relativistic QED), we prove a Mourre estimate and a limiting absorption principle…