Lokale Korrelationen in Dichtefunktionalthorie mit einer gemischten Dichte- und Dichtematrixfunktionaltheorie

将探索将强相关性整合到密度泛函理论中的材料的第一性原理模拟方法。重点在于基态性质和技术，具有可与常规密度泛函计算相媲美的计算效率。这些方法是基于密度泛函理论的推广，包括对局部密度单粒子矩阵的依赖。提出了两种方法：(1)利用局部多行列式分析动态确定泛函的局部部分。因此，该方法具有混合方法的味道，其中局部区域在多粒子水平上进行处理，嵌入到用单个行列式表示的环境中。(2)在密度-矩阵泛函理论的层次上处理具有局部相关的扩展系统。

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.