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Fundamental and Computational Sciences Directorate

Staff information

Huan Lei

Computational Mathematics
Pacific Northwest National Laboratory
PO Box 999
MSIN: K7-90
Richland, WA 99352

PNNL Publications


  • Yang X, H Lei, P Gao, DG Thomas, DL Mobley, and NA Baker. 2018. "Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations." Journal of Chemical Theory and Computation 14(2):759-767.  doi:10.1021/acs.jctc.7b00905


  • Lei H, X Yang, Z Li, and GE Karniadakis. 2017. "Systematic parameter inference in stochastic mesoscopic modeling." Journal of Computational Physics 330:571-593.  doi:10.1016/


  • Lei H, NA Baker, and X Li. 2016. "Data-driven Parameterization of the Generalized Langevin Equation." Proceedings of the National Academy of Sciences of the United States of America 113(50):14183-14188.  doi:10.1073/pnas.1609587113
  • Lei H, NA Baker, L Wu, GK Schenter, CJ Mundy, and AM Tartakovsky. 2016. "Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 94(2):023304.  doi:10.1103/PhysRevE.94.023304
  • Yang X, H Lei, NA Baker, and G Lin. 2016. "Enhancing Sparsity of Hermite Polynomial Expansions by Iterative Rotations." Journal of Computational Physics 307:94-109.  doi:10.1016/


  • Lei H, CJ Mundy, GK Schenter, and N Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics ." Journal of Chemical Physics 142(19):194504.  doi:10.1063/1.4921222
  • Lei H, X Yang, B Zheng, and NA Baker. 2015. "Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the influence of conformational uncertainty in biomolecular solvation." Multiscale Modeling & Simulation 13(4):1327-1353.  doi:10.1137/140981587
  • Lei H, X Yang, B Zheng, G Lin, and NA Baker. 2015. "Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the Influence of Conformational Uncertainty in Biomolecular Solvation." Multiscale Modeling & Simulation 13(4):1327-1353.  doi:10.1137/140981587
  • Engel DW, KD Jarman, Z Xu, B Zheng, AM Tartakovsky, X Yang, R Tipireddy, H Lei, and J Yin. 2015. UQ Methods for HPDA and Cybersecurity Models, Data, and Use CasesPNNL-24901, Pacific Northwest National Laboratory, Richland, WA. 
  • Lykov K, X Li, H Lei, I Pivkin, and GE Karniadakis. 2015. "Inflow/Outflow Boundary Conditions for Particle-based Blood Flow Simulations: Application to Arterial Bifurcations and Trees." PLoS Computational Biology 11(8):Article No. e1004410.  doi:10.1371/journal.pcbi.1004410


  • Li Z, YH Tang, H Lei, B Caswell, and GE Karniadakis. 2014. "Energy-conserving dissipative particle dynamics with temperature-dependent properties." Journal of Computational Physics 265:113-127.  doi:10.1016/

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