论文标题
多级密度功能理论
Multilevel Density Functional Theory
论文作者
论文摘要
我们在密度功能理论中介绍了一种新型的基于密度的多级方法。在此多级密度函数理论（MLDFT）中，系统被分配为活动性和不活跃的片段，并且所有相互作用都保留在两个部分之间。在MLDFT中，Kohn-Sham方程仅在MO的基础上求解为活性部分，同时保持无效密度冷冻。这导致计算成本降低。我们概述了理论和实施，并讨论了甲基氧甲烷和甘同性醇水溶液的应用。
We introduce a novel density-based multilevel approach in density functional theory. In this multilevel density functional theory (MLDFT), the system is partitioned in an active and an inactive fragment, and all interactions are retained between the two parts. In MLDFT, the Kohn-Sham equations are solved in the MO basis for the active part only, while keeping the inactive density frozen. This results in a reduction of computational cost. We outline the theory and implementation, and discuss applications to aqueous solutions of methyloxirane and glycidol.
