Dimensional Scaling for Electronic Structure (Physics)

电子结构的维度缩放（物理）

• 批准号: 8911958
• 负责人: Dudley Herschbach
• 金额: $ 4.3万
• 依托单位: Harvard University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-08-01 至 1991-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8911958&HistoricalAwards=false
• 关键词: Dimensional; Scaling; Electronic; Structure; Physics

It is proposed to extend a dimensional scaling treatment to multielectron atoms and molecules, by recasting conventional electronic structure calculations to incorporate the properties exactly calculable in limits of dimension D one and infinity. In the two electron atom such a treatment leads to accurate electronic energies, and from this perspective the poor performance of conventional methods is chiefly due to failure to conform to the dimensional limits. Correlation energy is nearly linear in inverse dimension; the Hatree-Fock treatment can be modified to become exact in the infinite dimension limit and this modification accounts for most of the correlation energy in the three dimensional case.

建议将维度缩放处理扩展到 多电子原子和分子，通过重铸传统的 电子结构计算， 在维数D的极限下可以精确计算。 在 这样处理两个电子原子导致精确的 电子能源，从这个角度来看， 传统方法的性能主要是由于未能 符合尺寸限制。 相关能量接近 在逆维度上是线性的; Hatree-Fock处理可以是 在无限维的限制下， 修改占了大部分的相关能量在 三维案例