CDS&E: Correlated Wavefunction Methods for Gas and Condensed Phases

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Emily Carter of Princeton University is supported by an award from the Chemical Theory, Models and Computational Methods Program to pursue development of accurate and efficient ab initio electronic structure methods for predicting the behavior of large molecules and condensed matter. The Condensed Matter and Materials Theory and the Computational and Data Driven Materials Research programs in the Division of Materials Research and the Computational and Data-Enabled Science and Engineering Program are co-funding this proposal. Carter and coworkers are providing the means to address two grand challenges in science and engineering: (i) accurate evaluation of chemical bond dissociation energies and reaction energetics for large molecules and (ii) accurate description of charge transfer and electronic excited states in condensed phases. Carter's fast correlated wavefunction (CW) methods are being taken to the next level in terms of speed (exploiting scarcity and via parallelization) and functionality (via gradients, nonadiabatic couplings, and transition dipole moments). Her potential-functional-based embedding theory then incorporates her fast CW methods so that, e.g., complex photo-excitation and charge transfer at electrode surfaces can be accurately described. The methods that the Carter and her multidisciplinary research group are developing can be used to predict the mostly unexplored thermochemical kinetics of combustion reactions involving very large molecules such as biodiesel fuels. This foundational information is critical to determining how to optimize the energy efficiency of renewable fuels. Other methods being developed by this group will furnish fundamental understanding of the chemistry and physics of fuel cells and solar cells, with an eye to improving their energy conversion efficiency as well. Women and under-represented minorities are involved in her research program.