Development and Application of Quantum-Chemical Density-Matrix Renormalization Group Methods

量子化学密度矩阵重正化群方法的发展与应用

• 批准号: 5412599
• 负责人: Professor Dr. Markus Reiher, since 4/2008
• 金额: --
• 依托单位: Clausius-Institut für Physikalische und Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2003
• 资助国家: 德国
• 起止时间: 2002-12-31 至 2007-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5412599?language=en
• 关键词: Development; Application; Quantum; Chemical; Density

The density-matrix renormalization group (DMRG) is a novel concept developed in solid-state physics to calculate electron correlation effects in interacting many-particle systems. It has recently been implemented in a version suitable for an ab initio calculation of many-particle interactions and electron correlation in molecules. The current project aims at developing this quantum-chemical version of DMRG to a competitive calculational tool in molecular electronic structure calculations. We propose to use DMRG techniques to treat large active spaces of electrons (typical for transition-metal and actinoid compounds) which could not be handled to date using conventional active-space methods. The project comprises method development as well as numerical case studies with the new technique which are important to assess the power of DMRG to efficiently treat the various types of electron correlation effects encountered in molecules.

密度矩阵重整化群（DMRG）是在固体物理中发展起来的一个新概念，用来计算相互作用多粒子系统中的电子关联效应。它最近已实施的版本适合于从头计算的多粒子相互作用和电子相关的分子。目前的项目旨在将这种量子化学版本的DMRG发展为分子电子结构计算中具有竞争力的计算工具。我们建议使用DMRG技术来处理大的活性空间的电子（典型的过渡金属和锕系元素化合物），这不能处理到目前为止，使用传统的活性空间的方法。该项目包括方法开发以及新技术的数值案例研究，这对于评估DMRG有效处理分子中遇到的各种类型的电子相关效应的能力非常重要。