A density-division embedding potential inversion technique.
A density-division embedding potential inversion technique.
复制标题
密度分割嵌入势反演技术。
DOI：
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发表时间：
2009
影响因子：
4.4
通讯作者：
A. Aguado
中科院分区：
文献类型：
--
作者：
O. Roncero;A. Zanchet;P. Villarreal;A. Aguado
提出了一种新的方法，将系统的密度分为两部分。每个子系统上的密度是通过添加嵌入势修改的Fock方程的解。通过最小化总系统的电子密度与子系统的总和之间的差来迭代地获得该嵌入势。因此，电子密度分配和嵌入势是在同一时间内的过程中获得的，保证v-可表示的密度划分。这一事实是一个相当大的改进，最近提出的嵌入电位反演技术，[O。Roncero，M. P. de Lara-Castells，P. Villarreal，F.弗洛雷斯，J. Ortega，M. Paniagua和A. Aguado，J. Chem. Phys. 129，184104（2008）]，其中一旦预先划分电子密度，就获得嵌入势。该方法首先应用于线性H（10）链，以说明它是如何工作的。得到的轨道是本地化的每个子系统，并可以用来包括本地电子相关与目前可用的从头算程序。最后，该方法适用于包括电子相关需要描述的货车范德华相互作用之间的H（10）链和H（2）分子，约12 meV，给出非常准确的结果。
A new method is proposed to partition the density of a system in two portions. The density on each subsystem is the solution of a Fock equation modified by the addition of an embedding potential. This embedding potential is obtained iteratively by minimizing the difference between the electronic densities of the total system and the sum of the subsystems. Thus, the electronic density partition and the embedding potential are obtained at the same time within the procedure, guaranteeing the v-representability of the densities partitioned. This fact is a considerable improvement of a recently proposed embedding potential inversion technique, [O. Roncero, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Ortega, M. Paniagua, and A. Aguado, J. Chem. Phys. 129, 184104 (2008)], in which the embedding potential is obtained once the electronic density is previously partitioned. The method is first applied to a linear H(10) chain to illustrate how it works. The orbitals obtained are localized on each subsystem, and can be used to include local electronic correlation with currently available ab initio programs. Finally, the method is applied to include the electronic correlation needed to describe the van der Waals interaction between H(10) chains and H(2) molecules, of approximately 12 meV, giving very accurate results.