Self Consistent Field Calculations of Molecular Properties (Postdoctoral Research Associateship in Computational Science and Engineering)

分子性质的自洽场计算（计算科学与工程博士后研究助理）

• 批准号: 9404902
• 负责人: Donald Truhlar
• 金额: $ 4.12万
• 依托单位: University of Minnesota-Twin Cities
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-07-15 至 1996-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9404902&HistoricalAwards=false
• 关键词: Self; Consistent; Field; Calculations; Molecular

Almlof 9404902 The self-consistent-field (SCF) method is severely limited by the computational cost of assembling the Fock matrix. This research will address this problem by separating the long-range, classical electrostatic contributions to the Fock matrix from those involving local, quantum interactions. A portable, scable SCF code will be developed which will, for the first time, systematize the most demanding part of an SCF calculation.

Almlof 9404902自洽场（SCF）方法受到组装Fock矩阵的计算成本的严重限制。 这项研究将通过将对Fock矩阵的远程经典静电贡献与涉及局部量子相互作用的静电贡献分开来解决这个问题。 一个可移植的，可扩展的SCF代码将被开发，这将是第一次，系统化的SCF计算的最苛刻的部分。