AMC is offering a Seminar Series on Atomistic Modeling this summer semester!

Ali Alavi is Director of the Electronic Structure Theory Department at the Max Planck Institute for Solid State Research and Professor of Chemistry at the University of Cambridge. He will talk about “Combining real-space and orbital-space concepts in quantum chemistry”.

Date: May 15, 2025, 10:15 am

Location: MIBE Lecture Hall

Abstract:
High accuracy quantum chemistry requires achieving convergence with respect to two key approximations, namely basis-set limit and full-configuration-interaction limit of the Schrodinger equation. If we are dealing with solids, there is also a third aspect, namely achieving the thermodynamic limit. These three aspects make for an extremely challenging problem, both from a theoretical perspective as well as practical numerical perspective. We have been developing a new approach (which is rooted in work dating from the 1960's) called "Transcorrelation" in which the Schrodinger Hamiltonian is similarity-transformed using real-space correlation factors, to yield an equivalent equation but with some fundamental advantages, namely building in known pair-correlation effects into the wavefunction ansatz. 

Countering this are important technical hurdles in this formalism, namely non-Hermiticity as well as three-body interactions. I will describe our work towards resolving these issues, and show how these transcorrelated methods may be able to revolutionise the field of high-accuracy electronic structure calculations, both for small and intermediate-sized molecules as well as solids.