Abstract

The non-perturbative hierarchical equations of motion (HEOM) method has recently developed into an important tool to simulate quantum dynamics in condensed phase. I will present some new progresses on the HEOM method in our group, which includes: (1) New theoretical developments to extract explicit system-bath correlation from the HEOM formalism,[1] and a combinations of the HEOM with stochastic methods.[2-3] (2) Applications of the HEOM to charge transfer reactions in condensed phases, especially in proton transfer reaction,[4-6] and charge carrier transport in organic molecular crystals.[7,8] (3) Simulation of ultrafast two- dimensional and pump-probe spectroscopy of photosynthetic light-harvesting complexes.[9,10]

References: [1] L.-L. Zhu, H. Liu, W.-W. Xie, and Q. Shi, J. Chem. Phys. 137, 194106 (2012). [2] L.-L Zhu, H. Liu, and Q. Shi, New J. Phys. 15, 095020 (2013). [3] L.-Z. Song and Q. Shi, J. Chem. Phys. 143, 194106 (2015). [4] L.-P. Chen and Q. Shi, J. Chem. Phys. 130, 134505 (2009). [5] Q. Shi, L.-L. Zhu, and L.-P. Chen, J. Chem. Phys. 135, 044505 (2011). [6] W.-W. Xie, Y. Xu, L.-L. Zhu, and Q. Shi, J. Chem. Phys. 140, 174105 (2014). [7] D. Wang, L.-P. Chen, R.-H. Zheng, L.-J. Wang, and Q. Shi, J. Chem. Phys. 132, 081101 (2010). [8] L.-Z. Song and Q. Shi, J. Chem. Phys. 142, 174103 (2015). [9] L.-P. Chen, R.-H. Zheng, Y.-Y. Jing, and Q. Shi, J. Chem. Phys. 134, 194508 (2011). [10] S.-M. Bai, K. Song, and Q. Shi, J. Phys. Chem. Lett. 6, 1954 (2015).