B-Spline Solution of the Two-Center Dirac Equation in the Electronic Continuum for Relativistic Molecular Photoionization.

In this work, the two-center Dirac equation is solved numerically using an extension of an adapted B-spline basis set method previously implemented in relativistic atomic calculations (Fischer, C. F.; Zatsarinny, O.

Chiral topological light for detection of robust enantiosensitive observables.

The topological response of matter to electromagnetic fields is a highly demanded property in materials design and metrology due to its robustness against noise and decoherence, stimulating recent advances in ultrafast photonics. Embedding topological properties into the enantiosensitive optical response of chiral molecules could therefore enhance the efficiency and robustness of chiral optical discrimination. Here we achieve such a topological embedding by introducing the concept of chiral topological light-a light beam which displays chirality locally, with an azimuthal distribution of its handedness described globally by a topological charge.

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics.

We present a theoretical investigation of the near-edge X-ray absorption fine structure and the Auger-Meitner decay spectra of ethylene and its cation. Herein, we demonstrate that our method, coupled with the nuclear ensemble approach, successfully reproduces the natural bandwidth structure of the experimental resonant Auger-Meitner decay spectra of ethylene, which is not very well reproduced within the Franck-Condon approximation. Furthermore, we analyze the Auger-Meitner decay spectra of the ethylene cation in light of minimum energy conical intersection structures involving the two lowest cationic states ( and ), providing valuable insights into the ultrafast / relaxation dynamics.

Description of the KLL Auger-Meitner decay spectra of argon following primary and satellite core-ionized states.

The K-edge photoelectron and KLL Auger-Meitner decay spectra of Argon have been investigated computationally at the restricted active space perturbation theory to the second order level using biorthonormally transformed orbital sets. Binding energies were computed for the Ar 1s primary ionization, as well as for satellite states originated from shake-up and shake-off processes. Based on our calculations, the contributions of shake-up and shake-off states to the KLL Auger-Meitner spectra of Argon have been completely elucidated.

The OpenMolcas : A Community-Driven Approach to Advancing Computational Chemistry.

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.