Q-Chem Webinar 57

Reduced-density-matrix-based methods in Q-Chem for strongly-correlated electrons

Presented by Eugene DePrince on 2021-09-30

Prof. Eugene DePrince received his PhD in 2009 from the University of Chicago and has been a faculty member in the Department of Chemistry & Biochemistry at Florida State University since 2013. His research program is primarily focused on the development of theories and software for the description of strong electron correlation and strong light-matter interactions.

Abstract

One of the great challenges of electronic structure theory is the efficient computational description of strong electron correlation effects. This talk will describe a reduced-density-matrix (RDM)-based approach to this problem and will provide an overview of the RDM-based methods available in Q-Chem. In particular, the variational two-electron RDM approach enables approximate complete active-space self-consistent field (CASSCF) calculations on systems with active spaces as large as 64 electrons in 64 orbitals.