At odds with electron correlation: are we betting solely on the winning horse?

The theoretical study of realistic systems of interest in life sciences or nanotechnology is possible only if the contrasting goals of high accuracy and low computational costs are met. Despite its success and increased popularity, DFT fails at times in the ultimate goal of being a predictive tool. For this reason, development of alternative electron correlation methods is still a very active area of research in Quantum Chemistry. This talk starts with an overview on some of the computational techniques developed around the paradigm of multiconfigurational WFT. Several key elements are discussed. First, how such methods can be useful for the study of strong correlation in molecules. Second, the way we can build robust multiscale approaches on top of WFT in order to dissect electron correlation effects into components of different characteristic length-scale. The talk will end with a presentation of some ideas aimed at the design of a new class of DFT functionals with the help of information from WFT.

About the speaker — Francesco Aquilante holds a PhD in theoretical chemistry from Lund University with a thesis on the development of the so-called ab initio Density Fitting from Cholesky Decomposition approximation.After a postdoctoral stay at Geneva University, he became an independent researcher at Uppsala University and then obtained a grant from the Italian Research Ministry to carry on his work at the University of Bologna. He is now completing a second research stay at Geneva University. One of the major contributors to the MOLCAS quantum chemistry software, his expertise spans from multiscale techniques for excited state calculations to the treatment of strong correlation in molecules through electron correlation methods and novel density functional approximations.