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.

将探索将强相关性与密度功能理论相结合的材料的第一原理模拟方法。重点在于具有与常规密度功能计算相当的计算效率的基态性质和技术。这些方法基于密度功能理论的概括，该理论包括对局部密度一粒子基质的依赖性。提出了两种方法：（1）功能的局部部分将使用局部多性测定ANSATZ即时确定。因此，该方法具有混合方法的风味，在许多粒子水平上处理的局部区域被嵌入具有单个决定因素的环境中。 （2）具有在密度 - 矩阵功能理论水平上处理的局部相关性的扩展系统。