Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation

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• 作者：Tamar Zelovich ; Leeor Kronik ; Oded Hod
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 21, 2016
• 年：2016
• 卷：120
• 期：28
• 页码：15052-15062
• 全文大小：596K
• 年卷期：0
• ISSN：1932-7455

文摘

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 nonoverlapping blocks that correspond to the various system sections. An extended Hückel 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.