(with J. Leng and X. Zhou) Iterative minimization algorithm for ecient calculations of transition states, *J. Comp. Phys.*, 309:69-87, 2016.
(with Y. Zhang, S. Chen, H. Xiang and X. Gong) High order nite dierence discretization for composite grid hierarchy and its applications, *Commun. Comp. Phys.*, 18(5):1211-1233, 2015.
(with J. Leng and X. Zhou) An iterative minimization formulation for saddle-point search, *SIAM J. Numer. Anal.*, 53(4):1786-1805, 2015.
(with M. Shao and J. Xue) Aggressively truncated Taylor series method for accurate computation of exponentials of essentially nonnegative matrices, *SIAM J. Matrix Anal. Appl.*, 35(2):317-338, 2014.
(with W. Jia, J. Fu, L. Wang, X. Chi and L.-W. Wang) Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines, *J. Comp. Phys.*, 251:102-115, 2013.
(with J. Leng, C. Shang and Z.-P. Liu) Efficient softest mode finding in transition states calculations, *J. Chem. Phys.*, 138(9): 094110, 2013.
(with W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi and L.-W. Wang) The analysis of a plane wave pseudopotential density functional theory code on a GPU machine, *Comp. Phys. Comm.*, 184(1):9-18, 2013.
(with L. Wang, W. Jia, X. Chi, Y. Wu and L.-W. Wang) Large Scale Plane Wave Pseudopotential Density Functional Theory Calculations on GPU Clusters, *The International Conference for High Performance Computing, Networking, Storage, and Analysis*, 2011.
(with Y. Li, Z.-P. Liu and L. Liu) Mechanism and Activity of Photocatalytic Oxygen Evolution on Titinia Anatase in Aqueous Surroudings, *J. Am. Chem. Soc.*, 132(37):13008-13015, 2010.
(with M. Shao and Y. Zhang) Robust Projection Method for Fredholm Integral Equation of the Second Kind, *Int. J. Comput. Math.*, 1029-0265, 2010.
(with C. Yang and J. Meza) On the Convergence of the Self-consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems, *SIAM J. Matrix Anal. Appl.*, 30(4):1773-1788, 2009.
(with W. E) Orbital Minimization with Localization, *Dis. Cont. Dyn. Systems-A*, 23(1&2):249-264, 2009.
(with X. Li, C. Yang and Z. Bai) An Implementation and Evaluation of the AMLS Method for Sparse Eigenvalue Problems, *ACM Trans. Math. Soft.*, 34(4), 2008.
(with W. Zhu and J. Xue) The Sensitivity of the Exponential of an ML-matrix, *J. Comput. Math.*, 26(2):250-258, 2008.
(with B.-S. Liao and Z. Bai) The Important Modes of Subsystems: a Moment-Matching Approach, *Inter. J. Numer. Methods Eng.*, 70:1581-1597, 2007.
(with C. Yang, Z. Bai, X. Li, L. Lee, P. Husbands and E. G. Ng) Algebraic Sub-structuring for Electromagnetic Applications, *Lect. Notes Comput. Sci.*, 3732:364-373, 2006.
(with C. Yang, Z. Bai, X. Li, L. Lee, P. Husbands and E. G. Ng) An Algebraic Sub-structuring Algorithm for Large-scale Eigenvalue Calculation, *SIAM J. Sci. Comp.*, 27(3):873-892, 2005.
(with Y. Zhou) Eigenvalue-based Algorithms for Testing Positive Realness of SISO Systems, *IEEE Trans. Auto. Control*, 48(11):2051-2055, 2003.