Data Assimilation and Reduced Modeling for High Dimensional Problems

CIRM, Luminy, France
July 19-August 27, 2021

Optimal Gaussian basis sets for electronic structure calculation

Supervisors: E. Canc├Ęs (Ecole des Ponts ParisTech), G. Dusson (CNRS)
Students: Open to 4 students

Project Description: Since their introduction by Boys in the early 50', Gaussian basis sets have become the most popular way to discretize electronic structure models used in quantum chemistry. These basis sets have two advantages: (i) a good accuracy can be obtained in many cases with only a few basis functions per atom (in contrast to e.g., grid methods), and (ii) the six-dimensional bielectronic integrals resulting from two-body Coulomb interaction can be computed explicitly. Mathematically speaking, Gaussian basis sets are sorts of reduced bases, and electronic structure models discretized in Gaussian basis sets can be considered as reduced models. The purpose of this project is to revisit the construction of Gaussian basis sets using state-of-the-art mathematical and numerical methods.