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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, D.G. Thomas, D.L. Mobley, and N.A. Baker. 2018. "Atomic radius and charge parameter uncertainty in biomolecular solvation energy calculations." Journal of Chemical Theory and Computation 14, no. 2:759-767. PNNL-SA-126404. doi:10.1021/acs.jctc.7b00905


  • Lei H., X. Yang, Z. Li, G.E. Karniadakis, and G.E. Karniadakis. 2017. "Systematic parameter inference in stochastic mesoscopic modeling." Journal of Computational Physics 330. PNNL-SA-120733. doi:10.1016/


  • Lei H., N.A. 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, no. 50:14183-14188. PNNL-SA-118385. doi:10.1073/pnas.1609587113
  • Lei H., N.A. Baker, L. Wu, G.K. Schenter, C.J. Mundy, and A.M. 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, no. 2:023304. PNNL-SA-114207. doi:10.1103/PhysRevE.94.023304
  • Yang X., H. Lei, N.A. Baker, and G. Lin. 2016. "Enhancing Sparsity of Hermite Polynomial Expansions by Iterative Rotations." Journal of Computational Physics 307. PNNL-SA-110981. doi:10.1016/


  • Engel D.W., K.D. Jarman, Z. Xu, B. Zheng, A.M. Tartakovsky, X. Yang, and R. Tipireddy, et al. 2015. UQ Methods for HPDA and Cybersecurity Models, Data, and Use Cases. PNNL-24901. Richland, WA: Pacific Northwest National Laboratory.
  • Lei H., C.J. Mundy, G.K. Schenter, and N. Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics." Journal of Chemical Physics 142, no. 19:194504. PNNL-SA-108020. doi:10.1063/1.4921222
  • Lei H., X. Yang, B. Zheng, and N.A. Baker. 2015. "Constructing Surrogate Models of Complex Systems with Enhanced Sparsity: Quantifying the influence of conformational uncertainty in biomolecular solvation." Multiscale Modeling & Simulation 13, no. 4:1327-1353. PNNL-SA-104506. doi:10.1137/140981587
  • Lykov K., X. Li, H. Lei, I. Pivkin, G.E. Karniadakis, and G.E. Karniadakis. 2015. "Inflow/Outflow Boundary Conditions for Particle-based Blood Flow Simulations: Application to Arterial Bifurcations and Trees." PLoS Computational Biology 11, no. 8:Article No. e1004410. PNNL-SA-109087. doi:10.1371/journal.pcbi.1004410


  • Li Z., Y. Tang, H. Lei, B. Caswell, G.E. Karniadakis, and G.E. Karniadakis. 2014. "Energy-conserving dissipative particle dynamics with temperature-dependent properties." Journal of Computational Physics 265. PNNL-SA-103953. doi:10.1016/

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