Driven Liouville von Neumann Equation in Lindblad Form

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• 作者：Oded Hod ; César A. Rodríguez-Rosario ; Tamar Zelovich ; Thomas Frauenheim
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：May 19, 2016
• 年：2016
• 卷：120
• 期：19
• 页码：3278-3285
• 全文大小：492K
• 年卷期：0
• ISSN：1520-5215

文摘

The Driven Liouville von Neumann approach [J. Chem. Theory Comput. 2014, 10, 2927–2941] is a computationally efficient simulation method for modeling electron dynamics in molecular electronics junctions. Previous numerical simulations have shown that the method can reproduce the exact single-particle dynamics while avoiding density matrix positivity violation found in previous implementations. In this study we prove that in the limit of infinite lead models the underlying equation of motion can be cast in Lindblad form. This provides a formal justification for the numerically observed density matrix positivity conservation.