Laura Gagliardi
University of Chicago
Electronic structure challenges for strongly correlated systems
I will give an overview of the challenges that modern electronic structure theory faces in describing strongly correlated chemical systems from molecules to materials. Our latest progress in combining density matrix renormalization group with pair-density functional theory as a new way to calculate correlation energy in multimetallic systems [1] will be discussed, together with the recent development of density matrix embedding methods based on multireference solvers for molecules [2] and materials [3].
[1] P. Sharma, D. G. Truhlar, and L. Gagliardi, Magnetic Coupling in a Tris-hydroxo-Bridged Chromium Dimer Occurs through Ligand Mediated Superexchange in Conjunction with Through-Space Coupling, J. Am. Chem. Soc., 142, 2020, pp 16644-16650
[2] M. R. Hermes, R. Pandharkar, and L. Gagliardi, The Variational Localized Active Space Self-Consistent Field Method, J. Chem. Theory Comput., 16, 2020, 4923-4937
[3] A. Mitra Author, H. Pham, R. Pandharkar, M. Hermes, L. Gagliardi Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory submitted, 2021
Rodrigo Vargas Hernandez
University of Toronto & Vector Institute for Artificial Intelligence
Optimizing energy transport in biological systems like neural networks