Related papers: Analytic Expressions for Most $f^n$ Valence Multip…
The variation with energy of the total cross section for elastic electron scattering from atoms of several elements is caused primarily by shape resonances corresponding to the formation of temporary negative ions. It is shown that such…
The multislice method, which simulates the propagation of the incident electron wavefunction through a crystal, is a well-established method for analyzing the multiple scattering effects that an electron beam may undergo. The inclusion of…
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present…
The method for evaluation of inclusive electron scattering observables in the resonance region from the experimental data is presented. The computer codes in the web page allow user to evaluate inclusive electron scattering, virtual…
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dependent electronic wave packet is represented as a linear…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
We present a detailed study on the possibility of manipulating quantum information encoded in the "radial" modes of arrays of trapped ions (i.e., in the ions' oscillations orthogonal to the trap's main axis). In such systems, because of the…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
There is recent interest in the inter and intra element interactions of metamaterial unit cells. To calculate the effects of these interactions which can be substantial, an ab initio general coupled mode equation, in the form of an…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
The distribution of photoelectrons acquired in angle-resolved photoemission spectroscopy can be mapped onto energy-momentum space of the Bloch electrons in the crystal. The explicit forms of the mapping function $f$ depend on the…
The electron transfer kinetics of mixed-valence systems is studied via solving the eigen-structure of the two-state non-adiabatic diffusion operator for a wide range of electronic coupling constants and energy bias constants. The calculated…
We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for…
Structuring light emission from single-photon emitters in multiple degrees of freedom is of a great importance for quantum information processing towards higher dimensions. However, traditional control of emission from quantum light sources…
Non-resonant inelastic x ray scattering (NIXS) experiments have been performed to probe the 5d-5f electronic transitions at the uranium O(4,5) absorption edges in uranium dioxide. For small values of the scattering vector q, the spectra are…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
We demonstrate that $V^{N-M}$ approximation is a good starting point for the configuration interaction calculations for many-electron atoms and ions. $N$ is the total number of electrons in the neutral atom, $M$ is the number of valence…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
We calculated multiplet splittings for positively and negatively charged fullerene ions within the CAS SCF method, and extracted model parameters for the intramolecular Hamiltonian. The method treats correctly the symmetry of ground and…
We report on the most complete investigation to date of the 4f-electron properties at the gamma-alpha transition in elemental Ce by resonant inelastic x-ray scattering (RIXS). The Ce 2p3d-RIXS spectra were measured directly in the bulk…