Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems,Journal of Chemical Theory and Computation

当前位置： X-MOL 学术 › J. Chem. Theory Comput. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
Journal of Chemical Theory and Computation ( IF 5.7 ) Pub Date : 2018-03-01 00:00:00 , DOI: 10.1021/acs.jctc.7b01154
Dhabih V. Chulhai ₁ , Jason D. Goodpaster ₁

Affiliation

We present a level shift projection operator-based embedding method for systems with periodic boundary conditions—where the “active” subsystem can be described using either density functional theory (DFT) or correlated wave function (WF) methods and the “environment” is described using DFT. Our method allows for k-point sampling, is shown to be exactly equal to the canonical DFT solution of the full system under the limit that we use the full system basis to describe each subsystem, and can treat the active subsystem either with periodic boundary conditions—in what we term “periodic-in-periodic” embedding—or as a molecular cluster—in “cluster-in-periodic” embedding. We explore each of these methods and show that cluster WF-in-periodic DFT embedding can accurately calculate the absorption energy of CO on to a Si(100)-2×1 surface.

中文翻译：

周期系统密度泛函理论嵌入中基于投影的相关波函数

我们为具有周期性边界条件的系统提供了一种基于水平位移投影算子的嵌入方法-其中“活动”子系统可以使用密度泛函理论（DFT）或相关波函数（WF）方法进行描述，而“环境”则进行描述使用DFT。我们的方法允许k点采样被证明与整个系统的规范DFT解完全相等，这是因为我们使用整个系统基础来描述每个子系统，并且可以使用周期性边界条件（即我们所说的）来处理活动子系统。在“周期性集群”嵌入中进行“周期性周期性”嵌入（或作为分子簇）。我们探索了这些方法中的每一个，并表明簇WF-周期性DFT嵌入可以准确地计算CO在Si（100）-2×1表面上的吸收能。

更新日期：2018-03-01

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南