期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 15, 期 11, 页码 6085-6096出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.9b00682
关键词
-
资金
- U.S. Department of Energy [DE-SC0018326]
- U.S. Department of Energy (DOE) [DE-SC0018326] Funding Source: U.S. Department of Energy (DOE)
We present a strategy to generate concentrically local orbitals for the purpose of decreasing the computational cost of wave function-in-density functional theory (WF-in-DFT) embedding. The concentric localization is performed for the virtual orbitals by first projecting the virtual space onto atomic orbitals centered on the embedded atoms. Using a one-particle operator, these projected orbitals are then taken as a starting point to iteratively span the virtual space, recursively creating virtual orbital shells with consecutively decreasing correlation energy recovery at each iteration. This process can be repeated to convergence, allowing for tunable accuracy. Assessment of the proposed scheme is performed by application to the potential energy diagram of the Menshutkin reaction of chloromethane and ammonia inside a segment of a carbon nanotube and the torsional potential of a simplified version of the retinal chromophore.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据