Kinetic Rate Kernels via Hierarchical Liouville–Space Projection Operator Approach

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• 作者：Hou-Dao Zhang ; YiJing Yan
• 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：3241-3245
• 全文大小：377K
• 年卷期：0
• ISSN：1520-5215

文摘

Kinetic rate kernels in general multisite systems are formulated on the basis of a nonperturbative quantum dissipation theory, the hierarchical equations of motion (HEOM) formalism, together with the Nakajima-Zwanzig projection operator technique. The present approach exploits the HEOM–space linear algebra. The quantum non-Markovian site-to-site transfer rate can be faithfully evaluated via projected HEOM dynamics. The developed method is exact, as evident by the comparison to the direct HEOM evaluation results on the population evolution.