Emily Ann Carter - US grants

Emily A. Carter of Princeton University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry for research to develop methods that scale linearly both for molecules and materials. For molecular systems the PI is using the local multi-reference single and double excitation configuration interaction (MRSDCI) method and its size-extensive analog, MR averaged coupled pair functional (ACPF) theory. Materials are being studied via orbital-free density functional theory (OF-DFT). The PI will enforce linear scaling by reformulating this method into an "integral direct" O(N) approach that exploits pre-screening of two-electron integrals and computes those integrals via an auxiliary basis of plane waves. She is continuing to develop local pseudopotentials (LPSs) and to combine the LPS and spin-dependent pseudopotential (SDP) methods so that it may be possible to treat transition metals in OF-DFT. This work is having a broader impact by enhancing the accuracy, efficiency, and generality of available methods, which will be useful for the broader science and engineering community.

Proposal #: 12-29573
PI(s): Hillegas, Curtis W.
Carter, Emily A.; Pretorius, Frans; Spitkovsky, Anatoly; Wood, Eric F.
Institution: Princeton University
Title: MRI/Acq.: Shared Parallel High Performance Storage System to Enable Computational Science and Engineering
Project Proposed:
This project, acquiring a High Performance Computing (HPC) storage system, aims to provide storage and I/O bandwidth required to enable advancement of research to new, previously unattainable areas. Specifically, in astrophysics the storage will allow an increase in dimensionality to perform full 3D modeling of shock formation; in civil and environmental engineering, it will enable the analysis of higher resolution water condition data in both time and space; in mechanical and aerospace engineering, the instrument will facilitate rigorous physical modeling of rate constants for biofuel combustion and fundamental understanding of molecular adsorptions; and in physics it will enable the modeling of gravitational waves and compact object mergers considering a broader range of physics. More generally, the system will enable projects across many disciplines in computational science and engineering.
Since data storage and access have become a bottleneck hampering researchers in the TIGRESS systems, the proposed system should contribute to remove the bottleneck. Understanding that data growth will continue, a modular storage system design has been chosen that will allow the system to grow in capacity and performance as the data deluge continuous to mount. Planned is the purchase of a 1.5 PB storage system based on hardware from NetApp, integrated with servers from SGI by Comnetco. The system will run IBMs General Parallel File System (GPFS) and provide 12 GB/s parallel performance across the institution?s TIGRESS HPC systems.
Broader Impacts:
The instrument will facilitate collaboration by making it easy for researchers to share data within the institution; furthermore, it will foster collaboration nationally and internationally through the included web server facility by allowing researchers to broadly share their data. As a research tool available to postdocs, graduate students, and advanced undergraduate students, including many researchers underrepresented minority groups, the instrument will serve as a training platform, teaching data layout, management and performance optimization.

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.