报告题目：Density matrix renormalization group for large-scale quantum dynamics in chemistry
报告人：任佳骏 博士（清华大学化学系）
报告时间：2020 年 5 月 22 日（周五）16：00 ~ 17：00
报告地点：在线报告（ 腾讯会议 ID : 504 297 432 ）
报告摘要
Accurate simulation of high dimensional quantum dynamics has long been a challenge in theoretical and computational chemistry. Recently, the density matrix renormalization group theory (DMRG) especially with its time dependent (TD) formulation has rapidly emerged as a numerically “nearly exact” solution in chemistry to deal with the quantum dynamics problems. In this talk, we will introduce our recent progresses on developing highly efficient DMRG algorithms for spectroscopy and quantum dynamics at both zero temperature and finite temperature in the modern framework of matrix product states (MPS) and matrix product operators (MPO). We start with TD-DMRG for evolution in time domain [1] for which we find the time-dependent variational principle with projector splitting (TDVP-PS) algorithm is highly efficient[2] . And then we develop the dynamical DMRG (DDMRG) in the frequency domain [3]. Several numerical examples will be presented including optical spectra of molecular aggregates[1,3], internal conversion rate of molecular dimer, carrier mobility of rubrene organic semiconductor[4] and energy transfer in the Fenna-Matthews-Olson light harvesting system[2]. We will also present the new CPU-GPU heterogeneous parallel algorithm[2] which could largely boost the DMRG calculation and really make the large-scale simulations possible.
报告人简介：任佳骏，2014年本科毕业于清华大学化学系，随后师从清华大学化学系帅志刚教授从事理论计算化学的研究，于2019年博士毕业，其间在加州理工学院Garnet Chan教授课题组访问交流半年。2019年7月起，在帅志刚教授课题组进行博士后研究，并入选清华大学首批“水木学者”计划。任佳骏博士致力于化学关联体系的电子结构和动力学理论及方法研究，将密度矩阵重整化群及其含时理论用于复杂共轭体系的基态、激发态以及动力学问题中，共发表学术论文10篇，其中第一/通讯作者论文5篇。
参考文献
[1] Ren, J.; Shuai, Z.; Kin-Lic Chan, G. J. Chem. Theory Comput. 2018, 14, 5027–5039.
[2] Li, W.; Ren, J.; Shuai, Z. J. Chem. Phys. 2020, 152, 024127.
[3] Jiang, T.; Li, W.; Ren, J.; Shuai, Z. J. Phys. Chem. Lett. 2020, 11, 3761-3768.
[4] Li, W.; Ren, J.; Shuai, Z. arXiv:2003.13245.
