Author: Rahul Kumar Jingar

From 26.06.2023 to 1.07.2023, Rahul visited the 17th International Congress of Quantum Chemistry, held in Bratislava, Slovakia. The International Congress of Quantum Chemistry (ICQC) is held triennially under the patronage of the International Academy of Quantum Molecular Science. The scientific program was composed of invited plenary lectures, selected invited contributions and presentations, and discussions in two poster sessions. During the conference, Rahul presented his poster, “Efficient and accurate relativistic ab-initio calculations of electric and magnetic dipole transitions in Eu³⁺ complexes“

In the poster, Rahul introduced two approaches for choosing spin-free states from a CASSCF calculation for subsequent CASPT2 analysis. The initial approach, named “Tree-SOCI,” involves the selection of states according to spin-orbit coupling selection rules for atoms, whereas the second approach, called “Sel-SOCI,” focuses on selecting states based on their relative coupling strengths with a set of states of interest, similar to other selected CI approaches.

From 14 – 16 June 2023, Rahul visited the “11th edition of the OpenMolcas developers’ workshop” which took place in Bologna, Italy. In the workshop, he presented a poster, “Low budget, high accuracy computation of energy levels for Eu³⁺ ion”. In the poster, he presented a methodology to obtain cheap and accurate energies of a Europium(III) ion. The new methodology is based on first performing a cheap CASSCF calculation to obtain a spin-orbit Hamiltonian of a large number of spin-free states. This is used to select those spin-free states that couple with the states of interest based on their coupling strengths. In a second step, the more expensive CASPT2 treatment is only applied to the selected states.

Along with the diverse scientific program, the interesting talks and the beautiful city of Bologna, he enjoyed the workshop a lot.

Lorenz, Rahul, and Sebastian visited the retreat of Panel A of the Vienna Doctoral School in Chemistry (DoSChem) from 20.3. to 22.3. held in Zeillern, where both Rahul and Lorenz presented their posters summarizing their latest works.

Rahul’s poster, ” Spin-Orbit Coupling in Europium (III) Ions Treated with Selective Quasi-Degenerate Perturbation Theory” explained a methodology to obtain accurate electronic energy levels for Eu³⁺ based on selecting specific spin-free states.

Lorenz’s poster, “Simulations of magnetic field enhancement and electric field suppression with nano-sized metal apertures”, showed how to enhance the magnetic part of electromagnetic radiation with the use of different apertures.

Along with the social activities, inspiring talks, and posters presented by all of the members of DoSChem and the invited speakers, the team enjoyed their visit to Zeillern.