Oberwolfach reports: Molsturm modular electronic structure theory framework

As announced in my previous post about the Oberwolfach workshop on Mathematical Methods in Quantum Chemistry, the proceedings of each Oberwolfach workshop are published in the form of an article in the Oberwolfach reports. For this purpose each speaker is asked for an extended abstract summarising the content of his or her talk. I have finally submitted the summary of my contribution, namely some quick introduction into Coulomb-Sturmians, lazy matrices and the molsturm framework. The introductory paragraph reads as follows.

The talk gives an overview of our recent efforts to simplify the investigation of novel types of basis functions for quantum-chemical calculations. Motivated by Coulomb-Sturmians as basis functions for quantum-chemistry simulations, the design of the flexible and light-weight quantum-chemical method development framework molsturm is outlined, where new discretisation methods for electronic structure theory calculations can be easily implemented and tested.

A preprint of the full text is available below and some more details regarding the Oberwolfach seminar as well as my talk can be found in my previous post.

Michael F. Herbst, James E. Avery, Guido Kanschat and Andreas Dreuw. molsturm: Modular electronic structure theory framework. Oberwolfach Reports, 1, 631 (2018). DOI 10.4171/OWR/2018/13 [bib] [slides]