IMX Seminar Series - Accurate Quantum Chemical Methods for Transition-Metal and Actinide Compounds

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 [1] will be discussed, together with the recent development of density matrix embedding methods based on multireference solvers for molecules [2] and materials. Applications to compounds containing transition metals [3] and actinides will be presented [4].


[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] J. G. Vitillo, A. Bhan, C. J. Cramer, C. C. Lu and L. Gagliardi, Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol, ACS Catal., 2019, 9, 2870–2879

[4] A. M. Hastings, D. Ray, W. Jeong, L. Gagliardi, O. K. Farha, and A. E. Hixon Advancement of Actinide Metal–Organic Framework Chemistry via Synthesis of Pu-UiO-66 J. Am. Chem. Soc. 2020, 142, 9363–9371