Dimensional Continuation Methods for the Treatment of Electron Correlation

处理电子相关性的维度连续方法

• 批准号: 9007620
• 负责人: John Loeser
• 金额: $ 13.22万
• 依托单位: Oregon State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-12-15 至 1994-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9007620&HistoricalAwards=false
• 关键词: Dimensional; Continuation; Methods; Treatment; Electron

With this grant in the Theoretical and Computational Program of the Chemistry Division, Professor Loeser will develop a promising new, alternative method for predicting the electronic structures and associated properties of large chemical systems. The research will involve the further development and applications of the dimensional continuation method. The applications fall into two areas. First, recent work on the correlation energies of many electron atoms will be extended. Second, work on electron correlation in metallic hydrogen will be used to estimate the effects of correlation of the recently observed metallic transition and on structural phase transitions within the metal. Some aspects of the dynamics of electron correlation in this prototypical solid will also be examined. The longer-range goal of the research is to develop a general treatment of electron correlation in crystalline solids.

有了化学系理论和计算计划的这笔赠款，Loeser教授将开发一种很有前途的新的替代方法来预测大型化学体系的电子结构和相关性质。这一研究将涉及到维连续法的进一步发展和应用。这些申请分为两个领域。首先，最近关于多个电子原子的关联能的工作将得到扩展。第二，金属氢中电子关联的工作将被用来估计最近观察到的金属相变和金属内部结构相变的相关性的影响。我们还将研究这种典型固体中电子关联动力学的某些方面。这项研究的较长期目标是开发一种晶体固体中电子关联的一般处理方法。