Garnet Chan of Princeton University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new quantum chemical methods for "hard" problems in quantum chemistry. The main directions of the research are (1) extending the density matrix renormalization group and related methodologies to tackle the electronic structure of multi-centre transition metal sites as found in bioinorganic systems, (2) developing new approaches to strong correlation based on higher dimensional tensor networks, and (3) exploring the use of correlated wavefunction methodologies for problems of quantum spin dynamics in electron spin and nuclear magnetic resonance.

Beyond the dissemination of science, algorithms, and code associated with this research, the broader impacts of this proposal are focused on the development of educational modules for quantum mechanics through the NETLOGO environment, and the establishment of an online "Ask a Scientist" resource for chemistry and other sciences.

Agency
National Science Foundation (NSF)
Institute
Division of Chemistry (CHE)
Type
Standard Grant (Standard)
Application #
1265277
Program Officer
Evelyn M. Goldfield
Project Start
Project End
Budget Start
2012-07-03
Budget End
2015-06-30
Support Year
Fiscal Year
2012
Total Cost
$431,962
Indirect Cost
Name
Princeton University
Department
Type
DUNS #
City
Princeton
State
NJ
Country
United States
Zip Code
08540