(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.