Effect of Strong Electron Correlation in the Description and Design of Efficient Energy-Transfer Mechanisms
Abstract
The major goal of the project is the description and prediction of energy-transfer mechanisms in the presence of strong electron correlation. Present methodologies are limited in their ability to treat strong electron correlation in energy-transfer processes. The scientific opportunity is that: traditional descriptions of strongly correlated molecules scale exponentially with the number of electrons, but recent research in my lab and elsewhere has opened new opportunities for treating strong correlation with polynomial cost through the direct calculation of the two-electron reduced density matrix (2-RDM). Under the grant we are working to: (1) develop 2-RDM-based theories for (a) predicting electron transfer in strongly correlated molecules, (b) predicting molecular conductivity in strongly correlated molecules, and (c) predicting exciton condensation in molecular systems. The impact lies in the fact that the treatment of strong electron correlation at polynomial cost transforms our ability to predict strongly correlated molecules and materials. Research will enable the design of highly efficient energy transfer mechanisms relevant to ARMY/DOD mission.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 07, 2020
- Accession Number
- AD1110960
Entities
People
- David A Mazziotti
Organizations
- University of Chicago