Linear Scaling Electronic Structure Methods

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The Theoretical and Computational Chemistry program is supporting professor Scuseria at Rice University. During the next three years he will continue his work on Linear scaling in Electronic structure methods. The research contains both computational development, as well as applications. The computational work is focused in at five distinct areas. These include (1) Improvements to the Fast Multipole method, (2) Improvements to the exchange-correlation quadratures, (3) diagonalization bottlenecks (4) O(N) Hartree-Fock algorithms, and finally (5) improving DFT capabilities. Specific chemical problems to be addressed in the next funding period will emphasize Fullerene growth, graphite sheets and carbon nanotubes. First principles electronic structure calculations of molecules remain limited to systems of modest size because of the steep computational cost. The objective of this research is to develop fast, high accuracy methods for the prediction of properties of large systems such as biomolecules and nonostructures. The quest here is to develop full linear scaling methods. Work will continue in this area with specific emphasis on removing the existing computational bottlenecks.