陶国华 - 北京大学 - 新材料学院

个人简介

北京大学副教授（2014-）北京大学深圳研究生院副教授（2012-）加州大学伯克利博士后（2007-2012）布朗大学理论化学博士（2007）布朗大学应用数学硕士（2004）北京大学化学学士（2000）

研究领域

（1）新材料的人工设计与模拟计算，从分子水平设计开发新材料，新型高效太阳能电池；（2）复杂体系非绝热动力学，电荷转移及能量传递，量子相干，反应动力学与量子控制；（3）新能源材料开发，能量高效转化、储存和传递的微观分子理论，锂离子动力电池；（4）凝聚态体系非平衡态统计理论，多体问题、重点取样方法、非平衡态耗散的分子模型。

近期论文

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Tao, Guohua*, Topology of quantum coherence networks in singlet fission: mapping exciton states into real space and the dislocation induced three dimensional manifolds, Physical Chemistry Chemical Physics, 2020, 22(3): 1258-1267. Yulin Jie+, Yunshu Tan+, Linmei Li+, Yehu Han, Shutao Xu, Zhenchao Zhao, Ruiguo Cao,* Xiaodi Ren, Fanyang Huang, Zhanwu Lei, Guohua Tao,* Genqiang Zhang, and Shuhong Jiao*, Electrolyte Solvation Manipulation Enables Unprecedented Room‐Temperature Calcium‐Metal Batteries, Angewandte Chemie International Edition, 2020. Tao, Guohua*, and Tan Yunshu, Modular Tensor Diagram Approach for the Construction of Spin Eigenfunctions: The Case Study of Exciton Pair States, The Journal of Physical Chemistry A, 2020, 124(26): 5435-5443. Tao, Guohua*, The duality of matter and anti-matter: from gravitation to neutron star[J]. Physica Scripta, 2020, 95(6): 065001. Tao, Guohua*, Topology of quantum coherence in singlet fission: Mapping out spin micro-states in quasi-classical nonadiabatic simulations, The Journal of Chemical Physics, 2020, 152(7): 074305. Tao, Guohua*, Energy fluctuations induced quantum decoherence and exciton localization in singlet fission, The Journal of Physical Chemistry C, 2019, 123(49): 29571-29579 Guohua Tao*, "Nonadiabatic simulation of singlet fission dynamics in tetracene clusters: The topology of quantum coherence in a global view", J. Chem. Phys, 151(5), 054308. Guohua Tao*, "Nonadiabatic Dynamics of Hydrogen Diffusion on Cu(001): Classical Mapping Model with Multistate Projection Window in Real Space", chemphyschem,(16)20, 2127-2135. Guohua Tao*,"Modulating hydrogen diffusion on metal surfaces by nonadiabatic transitions", AIP ADVANCES, (9)6, 065101. Guohua Tao*, "Trajectory-guided sampling for molecular dynamics simulation", theoretical chemistry accounts, (138)3, 34. Guohua Tao*, "Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation", J. Chem. Phys. 147(4), 044107. Lianxi Hou, and Guohua Tao*, "A First-Principles Study of Bulk and Surface Sn-doped LiFePO4: the Role of Intermediate Valence Component in the Multivalent Doping", Physica Status Solidi B, 2017, 1700041. Na Shen, and Guohua Tao*, "Charge Transfer and Interface Engineering of the Pentacene and MoS2 Monolayer Complex", Advanced Materials Interfaces 2017, 4(6), 1601083. Guohua Tao, and Na Shen, "Mapping State Space to Quasiclassical Trajectory Dynamics in Coherence-Controlled Nonadiabatic Simulations for Condensed Phase Problems." J. Phys. Chem. A 2017, 121(8), 1734. Guohua Tao, "Coherence-Controlled Nonadiabatic Dynamics via State-Space Decomposition: A Consistent Way To Incorporate Ehrenfest and Born–Oppenheimer-Like Treatments of Nuclear Motion", J. Phys. Chem. Lett. 2016, 7 (21), 4335-4339. Guohua Tao, "Nonequilibrium and electron coupled lithium diffusion in LiFePO4: Nonadiabatic Dynamics with Multistate Trajectory Approach", J. Phys. Chem. C 2016, 120 (13), 6938-6952. Guohua Tao, "A multi-state trajectory method for non-adiabatic dynamics simulations", J. Chem. Phys. 2016, 144 (9), 094108. Boyang Hu, and Guohua Tao*, "Molecular Dynamics Simulations on Lithium Diffusion in LiFePO4: the effect of anti-site defects", Journal of Materials Chemistry A, 2015, 3, 20399-20407. Guohua Tao, "Understanding Electronically Non-Adiabatic Relaxation Dynamics in Singlet Fission", Journal of Chemical Theory and Computation, 2015, 11 (1), 28-36. Guohua Tao, "Bath Effect in Singlet Fission Dynamics", J. Phys. Chem. C 2014,118 (47), 27258-27264. Guohua Tao, "Electronically Nonadiabatic Dynamics in Singlet Fission: A Quasi-Classical Trajectory Simulation", J. Phys. Chem. C 2014, 118 (31), 17299-17305. Guohua Tao, "Efficient importance sampling in semiclassical initial value representation calculations for time correlation functions", Theoretical Chemistry Accounts, 2014, 133, 1448. Guohua Tao, "Electronically Non-Adiabatic Dynamics in Complex Molecular Systems: An Efficient and Accurate Semiclassical Solution", J. Phys. Chem. A 2013, 117 (28), 5821-5825. Feng Pan and Guohua Tao*, “Importance sampling including path correlation in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 2013, 138 (9), 091101. Guohua Tao and William H. Miller, "Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. III. A state-resolved implementation to electronically non-adiabatic dynamics", Molecular Physics, 2013, 111, 1987-1993. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation”, J. Chem. Phys. 2012, 137, 124105. Guohua Tao and William H. Miller, “Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions”, J. Chem. Phys. 2011, 135, 024104. Joerg Tatchen, Eli Pollak, Guohua Tao, and William Miller, "Renormalization of the frozen Gaussian approximation to the quantum propagator", J. Chem. Phys. 2011, 134, 134104. Guohua Tao and William H. Miller, "Semiclassical Description of Electronic Excitation Population Transfer in a Model Photosynthetic System" J. Phys. Chem. Lett. 2010, 1, 891. Guohua Tao and William H. Miller, "Gaussian Approximation for the Structure Function in Semiclassical Forward-Backward Initial Value Representations of Time Correlation Functions", J. Chem. Phys. 2009, 131, 224107. Guohua Tao and William H. Miller, "Semiclassical description of vibrational quantum coherence in a three dimensional I2Arn(n<=6) cluster: A forward-backward initial value represetation implemetation", J. Chem. Phys. 2009, 130, 184108. Guohua Tao and Richard M. Stratt, “Anomalously Slow Solvent Structural Relaxation Accompanying High-Energy Rotational Relaxation”, (James T. (Casey) Hynes Festschrift), J. Phys. Chem. B, 2008, 112, 369. Guohua Tao and Richard M. Stratt, “The Molecular Origins of Nonlinear Response in Solute Energy Relaxation: The Example of High-energy Rotational Relaxation”, J. Chem. Phys. 2006, 125, 114501. Amy C. Moskun, Askat E. Jailaubekov, Stephen E. Bradforth, Guohua Tao and Richard M. Stratt, “ Rotational Coherence and a Sudden Breakdown in Linear Response Seen in Room-Temperature Liquids”, Science, 2006, 311, 1907. Guohua Tao and Richard M. Stratt, “Why Does the Intermolecular Dynamics of Liquid Biphenyl so Closely Resemble that of Liquid Benzene? Molecular Dynamics Simulation of the Optical-Kerr-Effect Spectra”, J. Phys. Chem. B, 2006, 110, 976.