Positive Semidefinite Programming for Many-body Quantum Mechanics with Applications to Physical and Chemical Systems

多体量子力学正半定规划及其在物理和化学系统中的应用

• 批准号: 0315988
• 负责人: David Mazziotti
• 金额: $ 28.9万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2007-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0315988&HistoricalAwards=false
• 关键词: Positive; Semidefinite; Programming; Many; body

David Mazziotti of the University of Chicago is supported by the Theoretical and Computational Chemistry Program to compute two-particle reduced density matrices using recent advances in many-body theory and first-order positive definite programming. With this new ability to treat medium- to large-sized molecules, this methodology will provide geometries, bond polarities, excited-state transitions, transition state structures, and potential energy surface topologies both accurately and efficiently. Applications include molecular dissociation, singlet-triplet splitting in carbene chemistry, and quantum phase transitions in high-temperature metal-oxide superconductors.This research will lead to new, accurate methods for predicting chemical properties, and some aspects of the programming may be applicable to global economic models. In addition, high school students will be encouraged in the mathematical sciences through a new annual journal of their own publications.

芝加哥大学的大卫Mazziotti是由理论和计算化学程序的支持，计算两个粒子约化密度矩阵使用多体理论和一阶正定规划的最新进展。 凭借这种处理大中型分子的新能力，这种方法将准确有效地提供几何形状、键极性、激发态跃迁、过渡态结构和势能表面拓扑结构。 应用包括分子离解，单重态-三重态分裂在卡宾化学，和量子相变在高温金属氧化物superconductors.This研究将导致新的，准确的方法来预测化学性质，和编程的某些方面可能适用于全球经济模型。 此外，高中学生将通过自己的出版物的新的年度杂志在数学科学鼓励。