Local Density Matrix Functional Theory (LDMFT)

量子化学在分子水平上提供了理论和实验之间的联系。量子化学中的中心量是电子结构。计算电子结构的各种理论都是可用的。新的理论旨在将误差和所需的计算机能力降至最低。在这个项目中，发展了一种新的理论，称为局部密度矩阵泛函理论(LDMFT)。化学键的断裂和形成是反应机理中的一个典型步骤。目前的电子结构理论不能描述这样的弱相互作用。要么是错误，要么是所需的计算机能力太大。光谱学是一项重要的实验技术。计算数据与实验数据吻合较好。目前的理论并不适用于所有系统。特别是，电荷转移系统或半导体的计算不正确。在这个项目中，将发展一种新的电子结构理论，称为局域密度矩阵泛函理论(LDMFT)。它解决了当今电子结构理论的问题。强相互作用系统和弱相互作用系统将被描述得同样好。准确的光谱数据将可用于电荷转移系统。LDMFT是密度矩阵泛函和优化等效势方法(OEP)的结合。

Quantum Chemistry provides the link between theory and experiment at the molecular scale. The central quantity in Quantum Chemistry is the electronic structure. Various theories to calculate the electronic structure are available. New theories aim at minimizing the error and the required computer power. In this project a new theory, called Local Density Matrix Functional Theory (LDMFT), is developed. Breaking and forming of a chemical bond is a typical step in a reaction mechanism. Current electronic structure theories are not capable of describing weak interactions like this. Either the error or the required computer power is too large. Spectroscopy is an important experimental technique. Calculated data complements the experimental data. Current theories are not applicable to all systems. In particular, charge transfer systems or semiconductors are calculated incorrectly. In this project a new electronic structure theory, called Local Density Matrix Functional Theory (LDMFT) will be developed. It cures the problems of present day electronic structure theories. Strongly and weakly interacting systems will be described equally well. Accurate spectroscopic data will be available for charge transfer systems. LDMFT is a combination of density matrix functionals and the Optimized Effective Potential Method (OEP).