期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 120, 期 28, 页码 15052-15062出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b03838
关键词
-
资金
- Israel Science Foundation [1740/13]
- Raymond and Beverly Sackler Fund for Convergence Research in Biomedical, Physical and Engineering Sciences
- Lise-Meitner Minerva Center for Computational Quantum Chemistry
- Center for Nanoscience and Nanotechnology at Tel-Aviv University
- Israel Science Foundation
A nonorthogonal localized basis-set implementation of the driven Liouville von Neumann (DLvN) approach is presented. The method is based on block-orthogonalization of the Hamiltonian and overlap matrix representations, yielding non overlapping blocks that correspond to the various system sections. An extended Huckel description of gold/benzene-dithiol/gold and gold/pyridine-dithiol/gold junctions is used to demonstrate the performance of the method. The presented generalization is an important milestone toward using the DLvN approach for performing accurate dynamic electronic transport calculations in realistic model systems, based on density functional theory packages that rely on atom-centered basis-set representations.
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