Dimensional Continuation Methods for the Treatment of Electron Correlation

在化学系理论与计算项目的资助下，Loeser教授将开发一种有前途的新方法，用于预测大型化学系统的电子结构和相关性质。研究将涉及到尺寸延拓法的进一步发展和应用。应用程序分为两个领域。首先，将扩展最近关于许多电子原子的相关能的工作。其次，在金属氢中的电子相关的工作将被用来估计最近观察到的金属转变和金属内部结构相变的相关性的影响。在这个原型固体的电子相关动力学的一些方面也将被检查。该研究的长期目标是开发一种晶体固体中电子相关的一般处理方法。

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.