From Reduced Density Matrix Methods to Multi-Level Embedding: Elucidating Fundamental Interactions Governing Quantum Materials and Carbon Mineralization
For the precise and tractable computation of molecular electronic properties and processes, it is essential to develop quantum mechanical methods that include electron correlation, as well as extended structural and dynamic effects at affordable computational cost. In the first part of this seminar, I will review recent advances in the development of reduced-density-matrix (RDM) based theories, which enable accurate computation of electronic structure without explicit consideration of an electronic wavefunction, offering lower scaling alternatives to wavefunction-based theories. I will demonstrate their ability to elucidate fundamental interactions from which novel electronic and magnetic properties emerge in multi-metallic open-shell transition metal complexes. In the second part of the seminar, I will discuss how multi-level quantum embedding simulations, harnessing both correlated wavefunction theories and molecular dynamics, may be utilized to describe dynamic processes occurring in solution. Focus will lie on the atomic-level processes governing carbonate mineralization, a promising strategy for carbon capture and storage.
Dr. Jan-Niklas Boyn is a postdoctoral research associate in Prof. Emily Carter’s group in the Department of Mechanical and Aerospace Engineering at Princeton University. His research utilizes multi-level embedding simulations to elucidate atomic- level processes pertaining to carbon capture. He received a MChem from the University of Oxford, where he carried out research in computational organic chemistry under Prof. Robert Paton, and a Ph.D. in theoretical chemistry from the University of Chicago in Prof. David Mazziotti’s group, developing reduced density matrix based electronic structure methods.
Hosted by Professor Sapna Sarupria