教育背景

2002-2008湖南大学，化学，本硕连读理科实验班（指导老师：中国科学院院士 俞汝勤教授）

2009-2014清华大学化学系，理论与计算化学，博士 （指导老师：国际量子分子科学院院士 帅志刚教授）

 

工作履历

2020.9-至今，威廉希尔WilliamHill官方网站料学院“百人计划”副教授

2018-2020，美国密歇根大学安娜堡分校, 博士后（合作导师：Eitan Geva教授）

2016-2018，德国马克斯普朗克复杂物理系统研究所, 博士后（合作导师：Alex Eisfeld博士）

2014-2016，德国马克斯普朗克煤炭研究所, 博士后（合作导师：国际量子分子科学院院士Walter Thiel教授）

 

主讲课程

结构化学/物质结构

 

科研工作

【学术表现】

致力于研究复杂体系量子动力学，针对开放量子系统和半经典动力学中的多体电声子耦合引起的相关难题，发展了非绝热动力学及光谱模拟新方法：

1. 开放量子系统方面：推导出了基于“复数频率”谐振子的非马尔可夫随机薛定谔方程，可以准确有效描述开放量子系统的动力学，并发展随机级联矩阵乘积态（hierarchy of matrix product states, HOMPS）方法进行高效求解；发现了量子态扩散理论中的随机局域化现象，并提出动态局域基组算法，在马尔可夫动力学中模拟了上万格点激子动力学。

2. 非绝热动力学及光谱：光谱方面，预测了分子聚集体近场光谱中新的吸收选律；建立了基于投影哈密顿框架的多维光谱模拟方法，并通过初始采样来改进数值计算电子态相干性；提出了紧束缚密度泛函与透热表象相结合的算法，使得在混合量子经典动力学中直接描述上千原子级别的电子动力学成为可能；发展出通用的旋轨耦合计算程序PySOC，得到国内外多个研究组使用，他引超过280次。

【主持或参加过的科研项目】

  1. 国家自然科学基金-原创探索项目，2024-01-01至2026-12-31，在研，参与；

2. 国家自然科学基金-面上项目，2023-01-01至2026-12-31，在研，主持；

3. 广东省自然科学基金-面上项目，2024-01-01至2026-12-31，在研，主持；

4. 中山大学“百人计划，2020.10-2023.09，完成，主持；

5. 高校基本科研业务费，2022，完成，主持。

【研究课题】

 1. 非马尔可夫开放量子系统动力学理论方法（gaox-qd.github.io）

 2. 量子模拟复杂体系动力学方法和算法

 3. 算法应用：

a. 复杂有机光电材料和生物光合作用系统中的能量、电荷等的传输机制，激子分离过程

b. 二维光谱模拟

c. 物理模型中的新奇物理

 

【研究论文】

  1. Yukai Guo, and Xing Gao*. Quantum Simulation of Open Quantum Dynamics Using Non-Markovian stochastic Schrödinger equation with Complex Frequency Modes (2024)

  2. Pengbing Tang, and Xing Gao*. Variational quantum simulation of dynamic quantum phase transition in open quantum system (2024)

  3. Jianming Luo, Kaihan Lin, and Xing Gao*. Variational Quantum Simulation of Lindblad Dynamics via Quantum State Diffusion (2024)

  4. Xing Gao*, Jiajun Ren*, Alexander Eisfeld, and Zhigang Shuai. Non-Markovian stochastic Schrödinger equation: Matrix-product-state approach to the hierarchy of pure states ( Phys. Rev. A 105, L030202, (2022))

  5. Xing Gao*, Eitan Geva*. Improving the accuracy of quasiclassical mapping Hamiltonian methods by treating the window function width as an adjustable parameter ( J. Phys. Chem. A, 124 (52), 11006–11016, (2020))

  6. Xing Gao, Eitan Geva*. A Nonperturbative Methodology for Simulating Multidimensional Spectra of Multiexcitonic Molecular Systems via Quasiclassical Mapping Hamiltonian Methods, J. Chem. Theory Comput., 16 (10), 6491-6502, (2020)

  7. Xing Gao, Yifan Lai, Eitan Geva*. Simulating Absorption Spectra of Multi-Excitonic Systems via Quasiclassical Mapping Hamiltonian Methods, J. Chem. Theory Comput., 16 (10), 6465-6480, (2020)

  8. Xing Gao, Maximilian AC Saller, Yudan Liu, Aaron Kelly, Jeremy O Richardson, Eitan Geva*. Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics, J. Chem. Theory Comput., 16 (5), 2883-2895, (2020)

  9. Xing Gao, and Alexander Eisfeld. Change and energy transfer in large molecular assemblies: Quantum State Diffusion with an adaptive grid J. Chem. Phys., 150, 234115, (2019), (JCP Special Topic on Dynamics of Open Quantum Systems)

  10. Xing Gao*, and Alexander Eisfeld*. Near-Field Spectroscopy of Nanoscale Molecular Aggregates, J. Phys. Chem. Lett., 9 (20), 6003-6010, (2018)

  11. Xing Gao*, and Walter Thiel. Non-Hermitian surface hopping, Phy. Rev. E, 95, 013308, (2017)

  12. Xing Gao*, Shuming Bai, Daniele Fazzi, Thomas Niehaus, Mario Barbatti* and Walter Thiel*. Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods, J. Chem. Theory Comput., 13 (2), 515–524, (2017)

  13. Xing Gao, Hua Geng, Qian Peng, Yuanping Yi, Dong, Wang and Zhigang Shuai*. Nonadiabatic molecular dynamics modeling of the intrachain charge transport in conjugated polymers, J. Phys. Chem. C, 118 (13), 6631-6640, 2014

  14. Xing Gao, Qian Peng, Yingli Niu, Dong Wang and Zhigang Shuai*. Theoretical insight into the aggregation induced emission phenomena of diphenyldibenzofulvene: a nonadiabatic molecular dynamics study. Phys. Chem. Chem. Phys. 2012, 14, 14207-14216

  15. Ellen Mulvihill , Xing Gao, Yudan Liu, Alexander Schubert, Barry D. Dunietz, and Eitan Geva. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. J. Chem. Phys. 151, 074103 (2019)

  16. Fulu Zheng, Xing Gao, Alexander Eisfeld. Excitonic Wave Function Reconstruction from Near-Field Spectra Using Machine Learning Techniques. Phys. Rev. Lett. 123, 163202 (2019)

  17. Ran Liu, Xing Gao, Mario Barbatti, Jun Jiang and Guozhen Zhang. Promoting Intersystem Crossing of a Fluorescent Molecule via Single Functional Group Modification. J. Phys. Chem. Lett., 106, 1388-1393, (2019)

  18. Qian Peng, Yingli Niu, Qinghua Shi, Xing Gao, Zhigang Shuai*, Correlation Function Formalism for Triplet Excited State Decay: Combined Spin-orbit and Non-adiabatic Couplings, J. Chem. Theory Comput. 9(2), 1132-1143, (2013)

  19. Yuqian Jiang, Qian Peng, Xing Gao, Zhigang Shuai*, Yingli Niu, Sheng Hsien Lin, Theoretical design of polythienylenevinylene derivatives for improvements of light-emitting and photovoltaic performances, J. Mater. Chem., 22(10), 4491-4501, (2012)

  20. Qunyan Wu, Qian Peng, Yingli Niu, Xing Gao, and Zhigang Shuai*, Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study, J. Phys. Chem. A, 116(15), 3881-3888, (2012)

  21. Yingli Niu, Qian Peng, Chunmei Deng, Xing Gao, Zhigang Shuai*, Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules, J. Phys. Chem. A, 114(30), 7817-7831 , (2010), (invited feature article)