Lokale Korrelationen in Dichtefunktionalthorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie

密度泛函理论中的局部相关性与混合密度和密度矩阵泛函理论

• 批准号: 56338168
• 负责人: Professor Dr. Peter E. Blöchl
• 金额: --
• 依托单位: Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2010-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/56338168?language=en
• 关键词: Lokale; Korrelationen; Dichtefunktionalthorie; mit; einer

Methods for first principles simulations of materials that integrate strong correlations into density-functional theory will be explored. The emphasis lies on ground state properties and techniques that have a computational efficiency comparable to routine density functional calculations. The methods are based on a generalization of density functional theory that includes a dependence on a local density one-particle matrix. Two approaches are proposed: (1) The local parts of the functional will be determined on the fly using a local multideterminant ansatz. Thus the method has the flavor of a hybrid method where local regions, which are treated on the many-particle level, are embedded into an environment represented with a single determinant. (2) The extended system with local correlations it treated on the level of density-matrix functional theory.

将探索将强相关性融入密度泛函理论的材料第一原理模拟方法。重点在于具有与常规密度泛函计算相当的计算效率的基态特性和技术。这些方法基于密度泛函理论的推广，其中包括对局部密度单粒子矩阵的依赖。提出了两种方法：（1）泛函的局部部分将使用局部多行列式 ansatz 动态确定。因此，该方法具有混合方法的风格，其中在多粒子级别上处理的局部区域被嵌入到用单个行列式表示的环境中。 (2)在密度矩阵泛函理论层面上处理的具有局部相关性的扩展系统。