Related papers: Vibrationally Resolved Coupled Cluster X-Ray Absor…
X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…
Interband absorption and luminescence of quasi-two-dimensional, circularly symmetric, N_e electron quantum dots are studied at high magnetic fields, 8<B<60 T, and low temperatures, T<<2 K. In the N_e=0 and 1 dots, the initial and final…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We present a new theoretical approach to describe X-Ray absorption and Magnetic Circular Dichroism spectra in the presence of e-e correlation. Our approach provides an unified picture to include correlations in both charged and neutral…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
An analytical formula is developed to represent accurately the photoabsorption cross section of O I for all energies of interest in X-ray spectral modeling. In the vicinity of the Kedge, a Rydberg series expression is used to fit R-matrix…
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle we have applied the relatively new vdW-DF…
We report on the state-selective detection of near-dissociation ultracold KRb molecules in the ground $X^1\Sigma^+$ state and the metastable $a^3\Sigma^+$ state. The molecules are produced by photoassociation of ultracold atoms followed by…
Angle-resolved soft x-ray measurements made at the boron K-edge in single crystal MgB2 provide new insights into the B-2p local partial density of both unoccupied and occupied band states. The strong variation of absorption with incident…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms…
State specific orbital optimized density functional theory (OO-DFT) methods like restricted open-shell Kohn-Sham (ROKS) can attain semiquantitative accuracy for predicting X-ray absorption spectra of closed-shell molecules. OO-DFT methods…
We have studied the vibrational properties of CO adsorbed on platinum and platinum-ruthenium surfaces using density-functional perturbation theory within the Perdew-Burke-Ernzerhof generalized-gradient approximation. The calculated C-O…
We test a set of multiconfigurational wavefunction approaches for calculating the ground state electron population for a two-site Anderson model representing a molecule on a metal surface. In particular, we compare (i) a Hartree Fock like…
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…
Transient X-ray absorption techniques can measure ultrafast dynamics of the elemental edges in a material or multiple layer junction, giving them immense potential for deconvoluting concurrent processes. However, the interpretation of the…
Effects of coupling between a molecular exciton and a surface plasmon (exciton-plasmon coupling) on the luminescence properties of the molecule and the surface plasmons are investigated using the nonequilibrium Green's function method.…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
Extensive calculations of the atomic data required for the spectral modelling of the K-shell photoabsorption of oxygen ions have been carried out in a multi-code approach. The present level energies and wavelengths for the highly ionized…