Quantum Chemistry by Random Walk

根据理论和计算化学计划中的计算科学和工程倡议，这笔赠款是为了支持所谓的量子随机游走方法的新发展，该方法用于确定分子的能量和其他性质。该方法是一种求解薛定谔方程的统计方法，具有很高的精度，有望对理论化学领域产生重大影响。安德森教授将利用F+H2-HF+H原子交换反应势能面的测定作为探索随机游走方法的改进和扩展的工具，并将确定小氦原子团簇的准确势能。这些原型系统说明了更复杂的化学反应的许多复杂性和结构特征。

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.