51th Symposium on Theoretical Chemistry (Potsdam)

Last week I went to the annual Symposium on Theoretical Chemistry. This time the 51th STC took place from the 20th till the 24th of September in Potsdam.

Unlike last year, where the conference business was all new to me, this year it was more like returning to a place with a familiar atmosphere and many familiar faces. Whilst the conference surely was again a great opportunity to present my work and to learn about theoretical chemistry in the lectures, this time it had the additional aspect of catching up with the people I already met last year. Most of all I enjoyed the poster sessions this year, probably because of the many discussions I had with other researchers and PhD students about their recent advances.

Concerning our project we still were not able to obtain noteworthy results with our current implementation of finite-element Hartree-Fock (see Poster attached below). This is mainly due to the extreme memory requirements the calculation of the Hartree-Fock exchange matrix imposes on the program: Right now we store this whole beast in memory and hence get quadratic scaling with respect to the number of finite elements in the amount of memory we require. In other words even for extremely small test cases we need gigabytes of memory to achieve only very inadequate accuracy.

Together with James Avery, who visited us for a few days in July, we recently managed to come up with a new scheme for implementing Hartree-Fock exchange within the finite-element method. This looks very promising, since it decreases both the memory as well as the computational cost to linear scaling. Right now we struggle with the implementation, however. In November I will visit James in Kopenhagen for 3 weeks. If all goes well we will hopefully overcome these problems and work out a good structure for a FE-HF program, that incorporates everything we learned so far.

Link Licence
Poster P42 STC 2015 Creative Commons License