Effect of Strong Electron Correlation in the Description and Design of Efficient Energy-Transfer Mechanisms
Abstract
The objccti vc of the proposed research is to study the role of strongly correlated and entangled electrons as part of a universal quantum mechanism for the efficient trnnsrcr of energy in nature and in materials. The PI will utilize a new methodology for computation of strong electron correlation known as two electron reduced density matrix theory. The PI will study in particular: modulution ofenergy-transfcr efficiency through chemical substitucnts, inlluencc or intcrmolccular forces on encrgy-transl cr efficiency, and the influence of the electron-electron interaction within chromophores of complex systems on energy-transfer efficiency. The Pl will work to improve the description of cxcilons in both natural and synthetic molecules and materials through the incorporation of strong correlation in both the ground and excited states. The PI will develop 2-RDM methods for strongly correlated excited states including se midelinite programming algorithms for excited states, and stationary-state algorithms that use the contracted Schrodinger equation as a stationary state condition for computing both ground and excited states. The algorithms will be designed for efficiency and parallelization and will scale rrom modern multi -co re workstations to advanced supercomputers. The newly developed algorithms will be applied to a spec ific set of well-defined problems in order to study the mechanism of energy transfer processes.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jan 12, 2017
- Source ID
- W911NF1610152
Entities
People
- David A Mazziotti
Organizations
- Army Contracting Command
- United States Army
- University of Chicago