Linear Scaling Electronic Structure Methods for Molecules and Materials

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This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Emily Carter of Princeton University is supported by an award from the Theoretical and Computational Chemistry Program to pursue the development of accurate and efficient ab initio methods for application to very large molecules. Her goal is to 1) achieve linear scaling with small prefactors in accurate molecular quantum mechanics by restructuring the algorithms used and 2) to increase the accuracy and efficiency of orbital free density functional theory (OFDFT), a method for condensed matter physics that was developed in the PI's group. The methods that the PI and her interdisciplinary research group are developing can be used to study the energetics of combustion reactions involving very large molecules, including molecules that are being considered as alternative fuel sources. The methods are also being developed to study many classes of technologically important materials such as semiconductors and insulators. Women, members of under-represented minorities and undergraduate students are involved in this research program