Jacob Christoph R, Neugebauer Johannes, Visscher Lucas
Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.
J Comput Chem. 2008 Apr 30;29(6):1011-8. doi: 10.1002/jcc.20861.
A new implementation of frozen-density embedding (FDE) in the Amsterdam Density Functional (ADF) program package is presented. FDE is based on a subsystem formulation of density-functional theory (DFT), in which a large system is assembled from an arbitrary number of subsystems, which are coupled by an effective embedding potential. The new implementation allows both an optimization of all subsystems as a linear-scaling alternative to a conventional DFT treatment, the calculation of one active fragment in the presence of a frozen environment, and intermediate setups, in which individual subsystems are fully optimized, partially optimized, or completely frozen. It is shown how this flexible setup can facilitate the application of FDE in multilevel simulations.
介绍了阿姆斯特丹密度泛函（ADF）程序包中冻结密度嵌入（FDE）的一种新实现。FDE基于密度泛函理论（DFT）的子系统公式，其中一个大系统由任意数量的子系统组装而成，这些子系统通过有效嵌入势耦合。新实现既允许将所有子系统作为传统DFT处理的线性缩放替代方案进行优化，在冻结环境下计算一个活性片段，也允许进行中间设置，其中各个子系统可以完全优化、部分优化或完全冻结。展示了这种灵活的设置如何促进FDE在多级模拟中的应用。
