## Preprints

- J. Lin, G. Goldshlager, L. Lin, Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation [arXiv:2112.03491]
- D. An, D. Fang, L. Lin, Time-dependent Hamiltonian simulation of highly oscillatory dynamics [arXiv:2111.03103]
- E. N. Epperly, L. Lin, Y. Nakatsukasa, A theory of quantum subspace diagonalization [arXiv:2110.07492]
- J. Wang, Y. Dong, L. Lin, On the energy landscape of symmetric quantum signal processing [arXiv:2110.04993]
- Y. Dong, K. B. Whaley, L. Lin, A Quantum Hamiltonian simulation benchmark [arXiv:2108.03747]
- X. Xing, X. Li, L. Lin, Unified analysis of finite-size error for periodic Hartree-Fock and second order M{\o}ller-Plesset perturbation theory [arXiv:2108.00206]
- F. M. Faulstich, X. Wu, L. Lin, Discontinuous Galerkin method with Voronoi partitioning for quantum simulation of chemistry[arXiv:2011.00367]
- D. An, L. Lin, M. Lindsey, Towards sharp error analysis of extended Lagrangian molecular dynamics[arXiv:2010.07508]
- Y. Peng, L. Lin, L. Ying, L. Zepeda-Nunez, Efficient long-range convolutions for point clouds [arXiv:2010.05295]

## Papers in press

- F. M. Faulstich, R. Kim, Z.-H. Cui, Z. Wen, G. K.-L. Chan, L. Lin, On the pure state v-representability of density matrix embedding theory, , J. Chem. Theory Comput. in press [arXiv:2110.09558]
- L. Lin, Y. Tong, Heisenberg-limited ground state energy estimation for early fault-tolerant quantum computers, PRX Quantum. in press [arXiv:2102.11340]
- X. Xing, L. Lin, Staggered mesh method for correlation energy calculations of solids: Random phase approximation in direct ring coupled cluster doubles and adiabatic connection formalisms, J. Chem. Theory Comput. in press [arXiv:2109.12430]
- J. Han, Y. Li, L. Lin, J. Lu, J. Zhang, L. Zhang, Universal approximation of symmetric and anti-symmetric functions, Commun. Math. Sci. in press [arXiv:1912.01765]
- D. An, D. Fang, L. Lin, Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory, J. Comput. Phys. in press [arXiv:2105.14755][doi]
- D. An and L. Lin, Quantum linear system solver based on time-optimal adiabatic quantum computing and quantum approximate optimization algorithm, ACM Trans. Quantum Comput. (TQC) in press [arXiv:1909.05500]
- L. Lin, J. Lu, and L. Ying, Recent progresses for evaluating the Kohn-Sham map, in press (book chapter)
- L. Lin and M. Lindsey, Variational embedding for quantum many-body problems, Commun. Pure Appl. Math. in press [arXiv:1910.00560][doi]

## Peer reviewed papers

- J. Yao, P. Kottering, H. Gundlach, L. Lin, M. Bukov, Noise-robust end-to-end quantum control using deep autoregressive policy networks Math. Sci. Mach. Learn. (MSML 2021) PMLR 2021 [arXiv:2012.06701][doi]
- J. Yao, L. Lin, M. Bukov, Reinforcement learning for many-body ground state preparation based on counter-diabatic driving, Phys. Rev. X 11, 031070 [arXiv:2010.03655][doi] [Coverage at LBL]
- D. An, L. Lin and Z. Xu, Split representation of adaptively compressed polarizability operator, Res. Math. Sci. 8, 51, 2021 [arXiv:2002.08770][doi]
- H. Ma, L. Wang, L. Wan, J. Li, X. Qin, J. Liu, W. Hu, L. Lin, C. Yang, J. Yang, Realize effective cubic-scaling COHSEX approximation in periodic systems via interpolative separable density fitting with plane-wave basis set, J. Phys. Chem. A, 125, 7545, 2021 [doi]
- Y. Tong, D. An, N. Wiebe and L. Lin, Fast inversion, preconditioned quantum linear system solvers, fast Green's-function computation, and fast evaluation of matrix functions, Phys. Rev. A 104, 032422 [arXiv:2008.13295][doi]
- L. Lin and M. Lindsey, Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures: Non-perturbative analysis, Arch. Ration. Mech. Anal. 242, 527, 2021 [arXiv:1809.02901][doi]
- L. Lin and M. Lindsey, Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures: Perturbative approach, Arch. Ration. Mech. Anal. 242, 581, 2021 [arXiv:1809.02900][doi]
- X. Xing, X. Li, L. Lin, Staggered mesh method for correlation energy calculations of solids: Second order Moller-Plesset perturbation theory, J. Chem. Theory Comput. 17, 4733, 2021 [arXiv:2102.09652][doi]
- L. Zepeda-Nunez, Y. Chen, J. Zhang, W. Jia, L. Zhang, L. Lin, Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks, J. Comput. Phys. 443, 110523, 2021 [arXiv:1912.00775][doi]
- Y. Dong and L. Lin, Random circuit block-encoded matrix and a proposal of quantum LINPACK benchmark, Phys. Rev. A 103, 062412, 2021 [arXiv:2006.04010][doi]
- D. An, D. Fang, L. Lin, Time-dependent unbounded Hamiltonian simulation with vector norm scaling, Quantum 5, 459, 2021 [arXiv:2012.13105][doi]
- D. An, S. Cheng, T. Head-Gordon, L. Lin and J. Lu, Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation, J. Comput. Phys. 438, 110338 2021 [arXiv:1904.12082][doi]
- L. Lin and X. Wu, Numerical solution of large scale Hartree-Fock-Bogoliubov equations, ESIAM: Math. Model. Numer. Anal. (M2AN), 55, 763, 2021 [arXiv:1912.10157][doi]
- L. Lin and Y. Tong, Low-rank representation of tensor network operators with long-range pairwise interactions, SIAM J. Sci. Comput. 43, A164, 2021[arXiv:1909.02206][doi]
- Y. Dong, X. Meng, K. B. Whaley, L. Lin, Efficient phase factor evaluation in quantum signal processing, Phys. Rev. A 103, 042419, 2021[arXiv:2002.11649][doi]
- D. Lu, H. Wang, M. Chen, L. Lin, R. Car, W. E, W. Jia, L. Zhang, 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy, Comput. Phys. Commun. 259, 107624, 2021 [arXiv:2004.11658][doi]
**2020:**

- L. Lin and Y. Tong, Near-optimal ground state preparation, Quantum, 4, 372, 2020 [arXiv:2002.12508][doi] (QIP Talk 2021)
- Y. Khoo, L. Lin, M. Lindsey, L. Ying, Semidefinite relaxation of multi-marginal optimal transport for strictly correlated electrons in second quantization, SIAM J. Sci. Comput. 42, B1462, 2020 [arXiv:1905.08322][doi]
- W. Jia, H. Wang, M. Chen, D. Lu, L. Lin, R. Car, W. E, L. Zhang, Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning, SC '20 Proceedings of the International Conference for High Performance Computing, Article No. 5 (ACM 2020 Gordon Bell Prize) [arXiv:2005.00223][doi] [Coverage on Chemistry World ][Coverage at LBL][Coverage at OLCF]
- L. Lin and Y. Tong, Optimal quantum eigenstate filtering with application to solving quantum linear systems, Quantum 4, 361, 2020 [arXiv:1910.14596][doi]
- L. Lin and M. Lindsey, Sparsity pattern of the self-energy for classical and quantum impurity problems, Ann. Henri Poincare 21, 2219–2257, 2020[arXiv:1902.04796][doi]
- S. Tan, I. Leven, D. An, L. Lin and T. Head-Gordon, Stochastic constrained extended system dynamics for solving charge equilibration models, J. Chem. Theory Comput. 16, 5991, 2020 [arXiv:2005.10736 ][doi]
- K. J. Sung, J. Yao, M. P. Harrigan, N. C. Rubin, Z. Jiang, L. Lin, R. Babbush, J. R. McClean, Using models to improve optimizers for variational quantum algorithms, Quantum Sci. Tech. 5, 044008, 2020 [arXiv:2005.11011][doi]
- X. Wu, M. Lindsey, T. Zhou, Y. Tong and L. Lin, Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting, Phys. Rev. B, 102, 085123, 2020 (Editor's Suggestion) [arXiv:2003.00873][doi]
- J. R. McClean, F. M. Faulstich, Q. Zhu, B. O'Gorman, Y. Qiu, S. R. White, R. Babbush, L. Lin, Discontinuous Galerkin discretization for quantum simulation of chemistry, New J. Phys. 22, 093015, 2020[arXiv:1909.00028][doi]
- L. Muechler, W. Hu, L. Lin, C. Yang, R. Car, Influence of point defects on the electronic and topological properties of monolayer WTe2, Phys. Rev. B, 102, 041103 (Rapid communication) [arXiv:1911.02017][doi]
- J. Zhang, L. Zepeda-Nunez, Y. Yao and L. Lin, Learning the mapping $\mathbf{x}\mapsto \sum_{i=1}^d x_i^2$: the cost of finding the needle in a haystack, Commun. Appl. Math. Comput. 2020 [arXiv:2002.10561][doi]
- V. Wen-zhe Yu, et al, ELSI--An Open Infrastructure for Electronic Structure Solvers, Comput. Phys. Commun. 256, 107459 [arXiv:1912.13403][doi]
- F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, C. Yang, Fast optical absorption spectra calculations for periodic solid state systems, Comm. Appl. Math. Comput. Sci. 15, 89, 2020 [arXiv:1905.08322][doi]
- D. An and L. Lin, Quantum dynamics with the parallel transport gauge, SIAM Multiscale Model. Simul. 18, 612, 2020 [arXiv:1804.02095][doi]
- A. Garcia, et al, The SIESTA method: recent developments and applications, J. Chem. Phys. 152, 204108, 2020[doi]
- J. Yao, M. Bukov, L. Lin, Policy gradient based quantum approximate optimization algorithm, Math. Sci. Mach. Learn. (MSML 2020) PMLR 107, 605, 2020 [arXiv:2002.01068][doi]
- Y. Dong, X. Meng, L. Lin, R. Kosut, K. B. Whaley, Robust control optimization for quantum approximate optimization algorithm, 21st IFAC, Berlin 2020 [arXiv:1911.00789]
- C. T. Kelley, J. Bernholc, E. Briggs, S. Hamilton, L. Lin, and C. Yang, Mesh independence of the generalized Davidson algorithm, J. Comput. Phys. 409, 109322, 2020 [doi]
- C. Mejuto-Zaera, L. Zepeda-Nunez, M. Lindsey, N. Tubman, K. B. Whaley, L. Lin, Efficient hybridization fitting for dynamical mean-field theory via semi-definite relaxation, Phys. Rev. B, 101, 035143, 2020 [arXiv:1907.07191][doi]
- J. Lee, L. Lin, and M. Head-Gordon, Systematically improvable tensor hypercontraction: interpolative separable density-fitting for molecules applied to exact exchange, second- and third-order Moller-Plesset perturbation theory, J. Chem. Theory Comput. 16, 243, 2020[arXiv:1911.00470][doi]
**2019:**

- L. Lin and L. Zepeda-Nunez, Projection based embedding theory for solving Kohn-Sham density functional theory, SIAM Multiscale Model. Simul. 17, 1274, 2019 [arXiv:1807.08859][doi]
- W. Jia, L.-W. Wang and L. Lin, Parallel transport time-dependent density functional theory calculations with hybrid functional on Summit, SC '19 Proceedings of the International Conference for High Performance Computing, Article No. 79 [arXiv:1905.01348][doi]
- Y. Fan, L. Lin, L. Ying and L. Zepeda-Nunez, A multiscale neural network based on hierarchical matrices, SIAM Multiscale Model. Simul. 17, 1189, 2019 [arXiv:1807.01883][doi]
- X. Wu, Z.-H. Cui, Y. Tong, M. Lindsey, G. K.-L. Chan and L. Lin, Projected density matrix embedding theory with applications to the two-dimensional Hubbard model, J. Chem. Phys. 151, 064108, 2019 [arXiv:1905.00886][doi]
- X. Yang, X. Wan, L. Lin and H. Lei, A general framework of enhancing sparsity of generalized polynomial chaos expansions, Int. J Uncertain. Quan. 9, 221, 2019 [doi][arXiv:1707.02688]
- J. Hu, B. Jiang, L. Lin, Z. Wen and Y. Yuan, Structured quasi-Newton methods for optimization with orthogonality constraints, SIAM J. Sci. Comput. 41, 2239, 2019 [arXiv:1809.00452][doi]
- L. Lin, J. Lu and L. Ying, Numerical methods for Kohn-Sham density functional theory, Acta Numer. 28, 405, 2019 [doi]
- 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. 240, 21, 2019 [arXiv:1809.09609] [doi]
- L. Lin, Numerical methods for Hartree-Fock-like equations (in Chinese), Math. Numer. Sinica, 41, 113, 2019 [.pdf]
- 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. 3, 17, 2019 [doi]
- 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 [arXiv:1808.02376] [doi]
- L. Lin and M. Lindsey, Convergence of adaptive compression methods for Hartree-Fock-like equations, Commun. Pure Appl. Math. 72, 451, 2019 [arXiv:1703.05441] [doi]
- 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 [arXiv:1707.07346] [doi]
- A. Damle, A. Levitt and L. Lin, Variational formulation for Wannier functions with entangled band structure, SIAM Multiscale
Model. Simul., 17, 167, 2019
[arXiv:1801.08572]
[doi]
**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][doi]
- A. Damle and L. Lin, Disentanglement via entanglement: A unified method for Wannier localization, SIAM Multiscale Model. Simul., 16, 1392, 2018 [arXiv:1703.06958][doi]
- 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 [doi]
- 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][doi]
- 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][doi]
- 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 [doi] [.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 [doi] [.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 [doi][.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 [doi] [.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. W.-z. 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,
Comput. Phys. Commun. 222, 267, 2018
[doi]
[.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 [doi] [.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 [doi] [.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 [doi] [.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 [doi] [.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 [doi] [.pdf]
- L. Lin and B. Stamm, A posteriori error estimates for discontinuous Galerkin methods using non-polynomial basis functions. Part II: Eigenvalue problems, ESIAM: Math. Model. Numer. Anal. (M2AN) 51, 1733, 2017 [doi] [.pdf]
- L. Lin, Localized spectrum slicing, Math. Comp. 86, 2345, 2017 [doi] [.pdf]
- L. Lin, Randomized estimation of spectral densities of large matrices made accurate, Numer. Math. 136, 183, 2017 [doi] [.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 [doi] [.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 [doi] [.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 [doi] [.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
[doi]
[.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 [doi] [.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 [doi] [.pdf]
- L. Lin, Adaptively compressed exchange operator, J. Chem. Theory Comput. 12, 2242, 2016 [doi] [.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 [doi] [.pdf]
- L. Lin and J. Lu, Decay estimates of discretized Green's functions for Schrodinger type operators, Sci. China Math., 59, 1561, 2016 [doi] [.pdf]
- L. Lin, Y. Saad and C. Yang, Approximating spectral densities of large matrices, SIAM Rev. 58, 34, 2016 [doi] [.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 [doi] [.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 [doi] [.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 [doi] [.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,
ESIAM: Math. Model. Numer. Anal. (M2AN) 50, 1193, 2016
[doi]
[.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 [doi][.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 [doi][.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 [doi][.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 [doi] [.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 [doi] [.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 [doi] [.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 [doi] [.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 [doi][.pdf]
- W. Hu, L. Lin, C. Yang and J. Yang, Electronic structure of large-scale graphene nanoflakes, J. Chem. Phys. 141, 214704, 2014 [doi][.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 [doi][.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 [doi][.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 [doi][.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) [doi][.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 [doi][.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 [doi][.pdf]
- C. Mendl and L. Lin, Kantorovich dual solution for strictly correlated electrons in atoms and molecules, Phys. Rev. B 87, 125106, 2013 [doi][.pdf]
- L. Lin and L. Ying, Element orbitals for Kohn-Sham density functional theory, Phys. Rev. B 85, 235144, 2012 [doi][.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 [doi][.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 [doi][.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 [doi][.pdf]
- L. Lin, J.A. Morrone and R. Car, Correlated tunneling in hydrogen bonds, J. Stat. Phys. 145, 365, 2011 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.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 [doi][.pdf]

**2021:**