## Preprints

- W. Jia, L.-W. Wang and L. Lin, Parallel transport time-dependent density functional theory calculations with hybrid functional on Summit, submitted
- L. Lin and M. Lindsey, Sparsity pattern of the self-energy for classical and quantum impurity problems, submitted [link]
- L. Lin and M. Lindsey, Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part II: Non-perturbative analysis, arXiv:1809.02901 [.pdf]
- L. Lin and M. Lindsey, Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part I: Perturbative approach, arXiv:1809.02900 [.pdf]
- C. T. Kelley, J. Bernholc, E. Briggs, S. Hamilton, L. Lin, and C. Yang, Mesh independence of the generalized Davidson algorithm, submitted
- L. Lin and L. Zepeda-Nunez, Projection based embedding theory for solving Kohn-Sham density functional theory, arXiv:1807.08859 [.pdf]
- Y. Fan, L. Lin, L. Ying and L. Zepeda-Nunez, A multiscale neural network based on hierarchical matrices, arXiv:1807.01883 [.pdf]
- D. An and L. Lin, Quantum dynamics with the parallel transport gauge, arXiv:1804.02095 [.pdf]

## Peer reviewed papers

- J. Hu, B. Jiang, L. Lin, Z. Wen and Y. Yuan, Structured quasi-Newton methods for optimization with orthogonality constraints, SIAM J. Sci. Comput. in press [.pdf]
- L. Lin, J. Lu and L. Ying, Numerical methods for Kohn-Sham density functional theory, Acta Numer., in press
- L. Lin, Numerical methods for Hartree-Fock-like equations (in Chinese), Math. Numer. Sinica, in press
- W. Hu, Y. Huang, X. Qin, L. Lin, E. Kan, X. Li, C. Yang, J. Yang, Room-temperature magnetism and tunable energy gaps in edge-passivated zigzag graphene quantum dots, npj 2D Mater. Appl. in press [.pdf]
- W. Jia and L. Lin, Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation, Comput. Phys. Commun. in press [link]
- X. Yang, X. Wan and L. Lin,
A general framework of enhancing sparsity of generalized polynomial chaos expansions,
Int. J Uncertain. Quan. in press [link]
**2019:**

- Y. Fan, J. Feliu-Faba, L. Lin, L. Ying and L. Zepeda-Nunez, A multiscale neural network based on hierarchical nested bases, Res. Math. Sci. 6, 21, 2019 [link]
- L. Lin and M. Lindsey, Convergence of adaptive compression methods for Hartree-Fock-like equations, Commun. Pure Appl. Math. 72, 451, 2019 [link]
- Y. Li and L. Lin, Globally constructed adaptive local basis set for spectral projectors of second order differential operators, SIAM Multiscale Model. Simul., 17, 92, 2019 [link]
- A. Damle, A. Levitt and L. Lin, Variational formulation for Wannier functions with entangled band structure, SIAM Multiscale
Model. Simul., 17, 167, 2019 [link]
**2018:**

- W. Jia, D. An, L.-W. Wang and L. Lin, Fast real-time time-dependent density functional theory calculations with the parallel transport gauge, J. Chem. Theory Comput. 14, 5645, 2018 [.pdf][link]
- A. Damle and L. Lin, Disentanglement via entanglement: A unified method for Wannier localization, SIAM Multiscale Model. Simul., 16, 1392, 2018 [.pdf][link]
- W. Hu, M. Shao, A. Cepelloti, F. H. Jornada, L. Lin, K. Thicke, C. Yang and S. Louie, Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting, ICCS, 604, 2018 [link]
- A. S. Banerjee, L. Lin, P. Suryanarayana, C. Yang, J. E. Pask, Two-level Chebyshev filter based complementary subspace method for pushing the envelope of large-scale electronic structure calculations, J. Chem. Theory Comput. 14, 2930, 2018[.pdf][link]
- X. Li, L. Lin, J. Lu, PEXSI-$\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory, Ann. Math. Sci. Appl. 3, 411, 2018 [.pdf][link]
- L. Lin and M. Lindsey, Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory, Proc. Natl. Acad. Sci. 115, 2282, 2018 [link] [.pdf] [supporting pdf]
- M. Shao, F. da Jornada, L. Lin, C. Yang, J. Deslippe and S. G. Louie, A structure preserving Lanczos algorithm for computing the optical absorption spectrum, SIAM J. Matrix Anal. 39, 683, 2018 [link] [.pdf]
- K. Dong, W. Hu and L. Lin, Interpolative separable density fitting through centroidal Voronoi tessellation with applications to hybrid functional electronic structure calculations, J. Chem. Theory Comput. 14, 1311, 2018 [link][.pdf]
- M. Jacquelin, L. Lin and C. Yang, PSelInv – A distributed memory parallel algorithm for selected inversion: the non-symmetric case, Parallel Comput. 74, 84, 2018 [link] [.pdf]
- M. Jacquelin, L. Lin, W. Jia, Y. Zhao and C. Yang, A left-looking selected inversion algorithm and task parallelism on shared memory systems, HPC Asia, 54, 2018 [.pdf]
- V. Wen-zhe Yu, F. Corsetti, A. Garcia, W. Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin,
J. Lu, W. Mi, A. Seifitokaldani, A. Vazquez-Mayagoitia, C. Yang, H. Yang and V. Blum,
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers,
Commun. Phys. Comput. 222, 267, 2018
[link]
[.pdf]
**2017:**

- W. Hu, L. Lin, R. Zhang, C. Yang and J. Yang, Highly efficient photocatalytic water splitting over edge-modified phosphorene nanoribbons, J. Amer. Chem. Soc. 139, 15429, 2017 [link] [.pdf]
- W. Hu, L. Lin and C. Yang, Interpolative separable density fitting decomposition for accelerating hybrid density functional calculations with applications to defects in silicon, J. Chem. Theory Comput. 13, 5420, 2017 [link] [.pdf]
- W. Hu, L. Lin and C. Yang, Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations, J. Chem. Theory Comput. 13, 5458, 2017 [link] [.pdf]
- A. Damle, L. Lin and L. Ying, Accelerating selected columns of the density matrix computations via approximate column selection, SIAM J. Sci. Comput. 39, 1178, 2017 [link] [.pdf]
- W. Jia and L. Lin, Robust Determination of the Chemical Potential in the Pole Expansion and Selected Inversion Method for Solving Kohn-Sham density functional theory, J. Chem. Phys. 147, 144107, 2017 [link] [.pdf]
- 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. 51, 1733, 2017 [link] [.pdf]
- L. Lin, Localized spectrum slicing, Math. Comp. 86, 2345, 2017 [link] [.pdf]
- L. Lin, Randomized estimation of spectral densities of large matrices made accurate, Numer. Math. 136, 183, 2017 [link] [.pdf]
- 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 [link] [.pdf]
- L. Lin, Z. Xu and L. Ying, Adaptively compressed polarizability operator for accelerating large scale ab initio phonon calculations, SIAM Multiscale Model. Simul. 15, 29, 2017 [link] [.pdf]
- 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 [link] [.pdf]
- 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
[link]
[.pdf]
**2016:**

- 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 [link] [.pdf]
- A. S. Banerjee, L. Lin, W. Hu, C. Yang, 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 [link] [.pdf]
- L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016 [link] [.pdf]
- M. Shao, L. Lin, C. Yang, F. Liu, F. Jornada, J. Deslippe and S. G. Louie, Low rank approximation in G0W0 calculations, Sci. China Math., 59 1593, 2016 [link] [.pdf]
- L. Lin and J. Lu, Decay estimates of discretized Green's functions for Schrodinger type operators, Sci. China Math., 59, 1561, 2016 [link] [.pdf]
- L. Lin, Y. Saad and C. Yang, Approximating spectral densities of large matrices, SIAM Rev. 58, 34, 2016 [link] [.pdf]
- 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 [link] [.pdf] [Coverage on Renewable Energy]
- 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 [link] [.pdf]
- P. Li, X. Liu, M. Chen, P. Lin, X. Ren, L. Lin, C. Yang and L. He, Large-scale ab initio simulations based on systematically improvable atomic basis, Comput. Mater. Sci. 112 503, 2016 [link] [.pdf]
- 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. 50, 1193, 2016
[link]
[.pdf]
**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 [link][.pdf]
- J. Brabec, L. Lin, M. Shao, N. Govind, C. Yang, Y. Saad, E. Ng, Fast algorithms for estimating the absorption spectrum within linear response time-dependent density functional theory, J. Chem. Theory Comput. 11, 5197, 2015 [link][.pdf]
- M. van Setten, F. Carouso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J. Deslippe, S. Louie, C. Yang, F. Weigend, J. Neaton, F. Evers and P. Rinke, GW 100: Benchmarking G0W0 for molecular systems, J. Chem. Theory Comput. 11, 5665, 2015 [link][.pdf]
- 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 [link] [.pdf]
- 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 [link] [.pdf]
- 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 [link] [.pdf]
- F. Liu, L. Lin, J. Lischner, A. F. Kemper, S.
Sharifzadeh, F. Jornada, D. Vigil-Fowler, J. Deslippe, C. Yang, J.
Neaton and S. G. Louie, Numerical integration for ab initio many-electron self
energy calculations within the GW approximation, J. Comput. Phys.
286, 1, 2015 [link] [.pdf]
**2014 and earlier:**

- 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 [link][.pdf]
- W. Hu, L. Lin, C. Yang and J. Yang, Electronic structure of large-scale graphene nanoflakes, J. Chem. Phys. 141, 214704, 2014 [link][.pdf]
- 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 [link][.pdf]
- H. M. Aktulga, L. Lin, C. Haine, E. Ng and C. Yang, Parallel eigenvalue calculation based on multiple shift-invert Lanczos and contour integral based spectral projection method, Parallel Comput. 40, 195, 2014 [link][.pdf]
- L. Lin, J. Lu and S. Shao, Analysis of the time reversible Born-Oppenheimer molecular dynamics, Entropy 16, 110-137 (Special issue on Molecular Dynamics), 2014 [link][.pdf]
- 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 (Copper Mountain Special Issue) [link][.pdf]
- 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 [link][.pdf]
- L. Lin, S. Shao and W. E, Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory, J. Comput. Phys 245, 205, 2013 [link][.pdf]
- C. Mendl and L. Lin, Kantorovich dual solution for strictly correlated electrons in atoms and molecules, Phys. Rev. B 87, 125106, 2013 [link][.pdf]
- L. Lin and L. Ying, Element orbitals for Kohn-Sham density functional theory, Phys. Rev. B 85, 235144, 2012 [link][.pdf]
- L. Lin, J. Lu, L. Ying and W. E, Optimized local basis set for Kohn-Sham density functional theory, J. Comput. Phys 231, 4515, 2012 [link][.pdf]
- L. Lin, J. Lu, L. Ying and W. E, Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation, J. Comput. Phys. 231, 2140, 2012 [link][.pdf]
- D. Flammini, A. Pietropaolo, R. Senesi, C. Andreani, F. McBride, A. Hodgson, M. Adams, L. Lin, and R. Car, Spherical momentum distribution of the protons in hexagonal ice from modeling of inelastic neutron scattering data, J. Chem. Phys. 136, 024504, 2012 [link][.pdf]
- L. Lin, J.A. Morrone and R. Car, Correlated tunneling in hydrogen bonds, J. Stat. Phys. 145, 365, 2011 [link][.pdf]
- L. Lin, J.A. Morrone, R. Car and M. Parrinello, Momentum distribution, vibrational dynamics and the potential of the mean force in ice, Phys. Rev. B (Rapid Communication) 83, 220302, 2011 [link][.pdf, supplement pdf]
- L. Lin, C. Yang, J. Lu, L. Ying and W. E, A fast parallel algorithm for selected inversion of structured sparse matrices with application to 2D electronic structure calculations, SIAM J. Sci. Comput. 33 1329, 2011 [link][.pdf]
- L. Lin, J. Lu and L. Ying, Fast construction of hierarchical matrix representation from matrix-vector multiplication, J. Comput. Phys. 230, 4071-4087, 2011 [link][.pdf]
- L. Lin, C. Yang, J. Meza, J. Lu, L. Ying and W. E, SelInv -- An algorithm for selected inversion of a sparse symmetric matrix, ACM Trans. Math. Software 37, 40, 2011 [link][.pdf] (FORTRAN code can be downloaded here for real/complex symmetric matrices)
- L. Lin, J.A. Morrone, R. Car and M. Parrinello, Displaced path integral formulation for the momentum distribution of quantum particles, Phys. Rev. Lett. 105, 110602, 2010 [link][.pdf, supplement pdf]
- L. Lin, J. Lu, L. Ying and W. E, Pole-based approximation of the Fermi-Dirac function, Chin. Ann. Math. 30B 729, 2009 [link][.pdf]
- L. Lin, J. Lu, L. Ying, R. Car and W. E, Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems, Commun. Math. Sci. 7, 755, 2009 [link][.pdf]
- J.A. Morrone, L. Lin and R. Car, Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space, J. Chem. Phys. 130, 204511, 2009 [link][.pdf]
- L. Lin, J. Lu, R. Car and W. E, Multipole representation of the Fermi operator with application to the electronic structure analysis of metallic systems, Phys. Rev. B 79, 115133, 2009 [link][.pdf]

**In press:**