论文标题
密度功能理论中的基于投影的密度基质重新归一化组嵌入
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
论文作者
论文摘要
密度矩阵重新归一化组（DMRG）方法已经证明了自己是一种非常有效且准确的计算方法，可以处理大型活跃空间并捕获强相关的主要部分。但是，它在较大分子上的应用受到其自身的计算缩放以及对缺失动态电子相关的方法的需求的限制。在这项工作中，我们介绍了将DMRG与密度函数理论（DFT）结合的方向的第一步，这是使用基于投影的波函数（WF）-IN-DFT嵌入的最受使用的量子化学方法之一。在两个概念证明但重要的分子示例中，我们证明了开发的DMRG-In-DFT方法提供了非常准确的描述具有密切相关的片段的分子。
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on larger molecules is, however, limited by its own computational scaling as well as demands of methods for treatment of the missing dynamical electron correlation. In this work, we present the first step in the direction of combining DMRG with density functional theory (DFT), one of the most employed quantum chemical methods with favourable scaling, by means of the projection-based wave function (WF)-in-DFT embedding. On the two proof-of-concept but important molecular examples, we demonstrate that the developed DMRG-in-DFT approach provides a very accurate description of molecules with a strongly correlated fragment.
