1. 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 …

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  2. 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 …

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  3. 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 …

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  4. 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 …

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  5. 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 …

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