Quantum Chemistry by Random Walk

随机游走的量子化学

• 批准号: 8714613
• 负责人: James Anderson
• 金额: $ 18.77万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-11-01 至 1991-10-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8714613&HistoricalAwards=false
• 关键词: Quantum; Chemistry; Random; Walk

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.

这项资助是在理论和计算化学项目的计算科学与工程倡议下，用于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特性。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。安德森教授将使用F + H2 - HF + H原子交换反应的势能面测定作为探索随机游走法的改进和扩展的工具，并将确定小簇氦原子的精确势能。这些原型系统说明了许多更复杂的化学反应和结构特征的复杂性。