L. Lin, M. Chen, C. Yang, and L. He, Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion, J. Phys. Condens. Matter 25, 295501, 2013.

    L. Lin and C. Yang, Elliptic preconditioner for accelerating the self consistent field iteration in Kohn-Sham density functional theory, SIAM J. Sci. Comput. 35, S277–S298, 2013.


    H. M. Aktulga, L. Lin, C. Haine, E. G. Ng, and C. Yang, Parallel eigenvalue calculation based on multiple shift-invert Lanczos and contour integral based spectral projection method, Parallel Computing 40, 195–212, 2014.

    L. Lin, A. Garcia, G. Huhs, and C. Yang, SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization, J. Phys. Condens. Matter 26, 305503, 2014.

    W. Hu, L. Lin, C. Yang, and J. Yang, Electronic structure of large-scale graphene nanoflakes, J. Chem. Phys. 141, 214704, 2014.

    A. Damle, L. Lin, and L. Ying, Pole expansion for solving a type of parametrized linear systems in electronic structure calculations, SIAM J. Sci. Comput. 36, A2929, 2014.

    L. Lin, J. Lu, and S. Shao, Analysis of time reversible Born-Oppenheimer molecular dynamics, Entropy 16, 110–137, 2014.


    M.T. Ong, O. Verners, E.W. Draeger, A.C.T. van Duin, V. Lordi, and J.E. Pask, Lithium ion solvation and diffusion in bulk organic electrolytes from first principles and classical reactive molecular dynamics, J. Phys. Chem. B 119, 1535–1545, 2015.

    E. Vecharynski, C. Yang, and J.E. Pask, A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix, J. Comput. Phys. 290, 73–89, 2015.

    W. Hu, L. Lin, and C. Yang, DGDFT: A massively parallel method for large scale density functional theory calculations, J. Chem. Phys. 143, 124110, 2015.

    W. Hu, L. Lin, and C. Yang, Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory, Phys. Chem. Chem. Phys. 17, 31397, 2015.

    A. Damle, L. Lin, and L. Ying, Compressed representation of Kohn-Sham orbitals via selected columns of the density matrix, J. Chem. Theory Comput. 11, 1463, 2015.

    J. Kaye, L. Lin, and C. Yang, A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory, Commun. Math. Sci. 13, 1741, 2015.


    H. Bhatia, A.G. Gyulassy, V. Pascucci, M. Bremer, M.T. Ong, V. Lordi, E.W. Draeger, J.E. Pask, and P.-T. Bremer, Interactive Exploration of Atomic Trajectories Through Relative-Angle Distribution and Associated Uncertainties, Proceedings of the 9th IEEE Pacific Visualization Symposium, pp. 120­127, Taipei, Taiwan. Apr 19­22, 2016. DOI: 10.1109/PACIFICVIS.2016.7465259

    A. Banerjee, L. Lin, W. Hu, C. Yang, and J.E. Pask, Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations, J. Chem Phys. 145, 154101, 2016.

    A.S. Banerjee, P. Suryanarayana, J.E. Pask, Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations, Chem. Phys. Lett. 647, 31–35, 2016.

    R. Li, Y. Xi, E. Vecharynski, C. Yang, and Y. Saad, A Thick-Restart Lanczos algorithm with polynomial filtering for Hermitian eigenvalue problems, SIAM Journal on Scientific Computing, 38, A2512–A2534, 2016. DOI: 10.1137/15M1054493

    Z. Wen, C. Yang, X. Liu, and Y. Zhang, A Penalty-based Trace Minimization Method for Large-scale Eigenspace Computation, J. Sci. Comp. 66, 1175-1203, 2016. DOI: 10.1007/s10915-015-0061-0

    M. Jacquelin, L. Lin, and C. Yang, PSelInv -- A distributed memory parallel algorithm for selected inversion: the symmetric case, ACM Trans. Math. Software 43, 21, 2016.

    M. Jacquelin, L. Lin, N. Wichmann, and C. Yang, Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication, IEEE IPDPS, 192, 2016. DOI: 10.1109/IPDPS.2016.38

    L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016.

    L. Lin and J. Lu, Decay estimates of discretized Green's functions for Schrodinger type operators, Sci. China Math. 59, 1561, 2016.

    L. Lin, Y. Saad, and C. Yang, Approximating spectral densities of large matrices, SIAM Rev. 58, 34, 2016.

    W. Hu, L. Lin, C. Yang, J. Dai, and J. Yang, Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells, Nano Lett. 16, 1675, 2016.

    L. Lin and B. Stamm, A posteriori error estimates for discontinuous Galerkin methods using non-polynomial basis functions. Part I: Second order linear PDE, Math. Model. Numer. Anal. (M2AN) 50, 1193, 2016.


    M.T. Ong, H. Bhatia, A.G. Gyulassy, E.W. Draeger, V. Pascucci, P.-T. Bremer, V. Lordi, and J.E. Pask, Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes, J. Phys. Chem. C. 121, 6589–6595, 2017. DOI: 10.1021/acs.jpcc.7b02006

    G. Zhang, L. Lin, W. Hu, C. Yang, and J.E. Pask, Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations, J. Comput. Phys. 335, 426, 2017.

    L. Lin, Randomized estimation of spectral densities of large matrices made accurate, Numer. Math. 136, 183, 2017.

    L. Lin, Localized spectrum slicing, Math. Comp. 88, 2345-2371, 2017.

    W. Hu, L. Lin, A. Banerjee, E. Vecharynski, and C. Yang, Adaptively compressed exchange operator for large scale hybrid density functional calculations with applications to the adsorption of water on silicene, J. Chem. Theory Comput. 13, 1188, 2017.

    L. Lin, Z. Xu, and L. Ying, Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations, Multiscale Model. Simul. 15, 29, 2017.

    A. Damle, L. Lin, and L. Ying, SCDM-k: Localized orbitals for solids via selected columns of the density matrix, J. Comput. Phys. 334, 1, 2017.

    In press:

    L. Lin and B. Stamm, A posteriori error estimates for discontinuous Galerkin methods using non-polynomial basis functions. Part II: Eigenvalue problems, Math. Model. Numer. Anal. (M2AN), in press. DOI:

    X. Li, L. Lin, and J. Lu, PEXSI-$\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory, Ann. Math. Sci. Appl., in press. arXiv:1606.00515


    T.A. Pham, K.E. Kweon, A. Samanta, V. Lordi, and J.E. Pask, Solvation and Dynamics of Sodium and Potassium in Ethylene Carbonate from Ab Initio Molecular Dynamics Simulations, 2017, submitted.

    H. Bhatia, A. Gyulassy, V. Lordi, J.E. Pask, V. Pascucci, and P.-T. Bremer, TopoMS: Comprehensive Topological Exploration for Molecular and Condensed-Matter Systems, J. Comput. Chem., submitted.

    M. Jacquelin, L. Lin, W. Jia, Y. Zhao, C. Yang, A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems, HPCAsia2018: International Conference on High Performance Computing in Asia Pacific Region, submitted.