Selected Publications

  • (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 di erence 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.