Seminar "Insights into basis-set convergence from diagrammatic decomposition"

Title: Insights into basis-set convergence from diagrammatic decomposition

Speaker: Dr. Andreas Irmler, Institute for Theoretical Physics, Vienna University of Technology

Abstract:

"We investigate the basis-set convergence of coupled cluster singles and doubles correlation energies. An analysis of different diagrammatic contributions shows that the second-order term, together with the particle-particle ladder term play a significant role for the energy convergence. Our findings are used to formulate an efficient basis-set extrapolation scheme that is applied to atoms, molecules, and solid-state systems."

[1] arXiv:1903.05458
[2] arXiv:1903.05559