Quantum Chemistry by Random Walk

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This grant, under the Computational Science and Engineering Initiative in the Theoretical and Computational Chemistry Program, is in support of new developments in the so-called quantum random walk method for determining energies and other properties of molecules. The method, a statistical approach to solving the Schroedinger equation, is capable of great accuracy and is expected to have significant impact on the field of theoretical chemistry. Professor Anderson will use the determination of the potential energy surface of the F + H2 - HF + H atom-exchange reaction as a vehicle for exploring refinements and extensions of the random walk method, and will determine accurate potential energies for small clusters of helium atoms. These prototype systems illustrate many of the complexities of more elaborate chemical reactions and structural features.