Coulomb Sturmian basis functions in electronic structure theory

Earlier this month, on 3rd of May, I was invited for a day to the Laboratoire de Physique et Chimie Théoriques of the Université de Lorraine in Metz. Unlike my earlier stay in Metz stay, during the MES conference, last August, I did not manage to enjoy this beautiful city much. Instead I passed my day with science at the lab and presented at their seminar in a nicely informal setting: Around a communal table, eating brioche and drinking coffee.

I have known my host, Ugo Ancarani, already since the MES. His research mostly revolves around the modelling of collisions, more precisely the interaction of light and matter leading to the ejection of one or more electrons. Similar to my research in molecular problems he employs a Sturmian-based approach to solve the problem. It was quite interesting to discuss similarities and differences between the physics of bound states and of collision problems, a theoretical setting I have not yet spend a lot of time thinking about.

In general I was quite surprised by the large number of research directions, which are dealt with in this lab. The range covers for example quantum dynamics, collision theory, biochemistry, solvation and mixed phase problems. I did not manage to chat with everyone, unfortunately, but I think I managed to catch at least some insight into the research in Metz.

Originating from the relation with Ugo's work I ended up presenting on our recent Coulomb-Sturmian convergence results at HF level with some outlook into future directions. Overall I really enjoyed the atmosphere at the seminar and the lab and I already look forward to anther time when I might return to Metz. As usual my slides are attached below.

Link
Coulomb Sturmian basis functions in electronic structure theory (Slides seminar talk)

Coulomb Sturmian basis functions in electronic structure theory

After my first Coulomb Sturmian-related talk at the LCT last November, I was approached by Julien Toulouse and asked whether I could give another talk providing a little more insight into Coulomb Sturmians and their potential.

A few weeks ago, on 29th March, it was thus about time for a …
read more
Posted on Fr 12 April 2019 in Research.
Tags: talk electronic structure theory Coulomb Sturmians convergence and theoretical chemistry
Design of the molsturm quantum-chemistry framework

A few weeks ago, on 23rd November, I was invited to speak at the mathematics and chemistry seminar (GdT mathématiques et chimie) at Sorbonne Université in Paris. This seminar is a joint meeting of theoretical chemists and mathematicians from the LJLL (Laboratoire Jacques-Louis Lions) and the LCT (Laboratoire de Chimie …
read more
Posted on So 23 Dezember 2018 in Research.
Tags: talk electronic structure theory theoretical chemistry Coulomb Sturmians convergence and invited talk
Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at Hartree-Fock level

This week we submitted a paper related to our ongoing work regarding the use of Coulomb Sturmian basis functions in electronic structure theory. Given the recent progress, which has been made with regards to the evaluation of molecular integrals based on these exponential-type functions, molecular calculations based on Coulomb Sturmians …
read more
Posted on Do 15 November 2018 in Publications.
Tags: electronic structure theory theoretical chemistry convergence and Coulomb Sturmians
Coulomb Sturmians in electronic structure theory (Poster at 16th ICQC)

Last week from 18th till 23rd June I attended the 16th International Congress of Quantum Chemistry (ICQC) in Menton, France. Apart from the absolutely stunning scenery at the French Riviera as well as the historic conference building, the conference was a great opportunity to meet up and discuss with people …
read more
Posted on Mo 25 Juni 2018 in Research.
Tags: poster electronic structure theory theoretical chemistry Coulomb Sturmians convergence and ICQC
Towards quantum-chemical method development for arbitrary basis functions

Last week we submitted the molsturm design paper titled Towards quantum-chemical method development for arbitrary basis functions. This manuscript is a condensed summary of the arguments about design and implementation of a basis-function independent self-consistent field scheme (SCF) already presented in my PhD thesis.

Our approach to a basis-function-independent electronic …
read more
Posted on So 24 Juni 2018 in Publications.
Tags: electronic structure theory theoretical chemistry lazy matrices convergence and contraction-based methods
Publication of my PhD thesis

Finally, after quite some years of work I have successfully defended my PhD thesis with the title Development of a modular quantum-chemistry framework for the investigation of novel basis functions on 22nd May. An electronic version of the text has now been published online.

To make the topic of my …
read more
Posted on Fr 01 Juni 2018 in Publications.
Tags: electronic structure theory theoretical chemistry lazy matrices Coulomb Sturmians convergence and contraction-based methods