Fast construction of hierarchical matrix representation from matrix-vector multiplication. - Lin Lin 001; Jianfeng Lu 001; Lexing Ying (J. Comput. Phys., 2011)

A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations. - Lin Lin 001; Chao Yang 001; Jianfeng Lu 001; Lexing Ying; Weinan E (SIAM J. Sci. Comput., 2011)

SelInv - An Algorithm for Selected Inversion of a Sparse Symmetric Matrix. - Lin Lin 001; Chao Yang 001; Juan C. Meza; Jianfeng Lu 001; Lexing Ying; Weinan E (ACM Trans. Math. Softw., 2011)

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation. - Lin Lin 001; Jianfeng Lu 001; Lexing Ying; Weinan E (J. Comput. Phys., 2012)

Optimized local basis set for Kohn-Sham density functional theory. - Lin Lin 001; Jianfeng Lu 001; Lexing Ying; Weinan E (J. Comput. Phys., 2012)

Efficient iterative method for solving the Dirac-Kohn-Sham density functional theory. - Lin Lin 001; Sihong Shao; Weinan E (J. Comput. Phys., 2013)

Elliptic Preconditioner for Accelerating the Self-Consistent Field Iteration in Kohn-Sham Density Functional Theory. - Lin Lin 001; Chao Yang 001 (SIAM J. Sci. Comput., 2013)

Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics. - Lin Lin 001; Jianfeng Lu 001; Sihong Shao (Entropy, 2014)

Parallel eigenvalue calculation based on multiple shift-invert Lanczos and contour integral based spectral projection method. - Hasan Metin Aktulga; Lin Lin 001; Christopher Haine; Esmond G. Ng; Chao Yang 001 (Parallel Comput., 2014)

Pole Expansion for Solving a Type of Parametrized Linear Systems in Electronic Structure Calculations. - Anil Damle; Lin Lin 001; Lexing Ying (SIAM J. Sci. Comput., 2014)

Enhancing the scalability and load balancing of the parallel selected inversion algorithm via tree-based asynchronous communication. - Mathias Jacquelin; Lin Lin 001; Nathan Wichmann; Chao Yang 001 (CoRR, 2015)

Numerical integration for ab initio many-electron self energy calculations within the GW approximation. - Fang Liu; Lin Lin 001; Derek Vigil-Fowler; Johannes Lischner; Alexander F. Kemper; Sahar Sharifzadeh; Felipe H. da Jornada; Jack Deslippe; Chao Yang 001; Jeffrey B. Neaton; Steven G. Louie (J. Comput. Phys., 2015)

Enhancing Scalability and Load Balancing of Parallel Selected Inversion via Tree-Based Asynchronous Communication. - Mathias Jacquelin; Lin Lin 001; Nathan Wichmann; Chao Yang 001 (IPDPS, 2016)

Approximating Spectral Densities of Large Matrices. - Lin Lin 001; Yousef Saad; Chao Yang 001 (SIAM Rev., 2016)

SCDM-k: Localized orbitals for solids via selected columns of the density matrix. - Anil Damle; Lin Lin 001; Lexing Ying (J. Comput. Phys., 2017)

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations. - Gaigong Zhang; Lin Lin 001; Wei Hu 006; Chao Yang 001; John E. Pask (J. Comput. Phys., 2017)

Adaptively Compressed Polarizability Operator for Accelerating Large Scale Ab Initio Phonon Calculations. - Lin Lin 001; Ze Xu; Lexing Ying (Multiscale Model. Simul., 2017)

Localized spectrum slicing. - Lin Lin 001 (Math. Comput., 2017)

Computing Localized Representations of the Kohn-Sham Subspace Via Randomization and Refinement. - Anil Damle; Lin Lin 001; Lexing Ying (SIAM J. Sci. Comput., 2017)

PSelInv - A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case. - Mathias Jacquelin; Lin Lin 001; Chao Yang 001 (ACM Trans. Math. Softw., 2017)

A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems. - Mathias Jacquelin; Lin Lin 001; Weile Jia; Yonghua Zhao; Chao Yang 001 (HPC Asia, 2018)

Accelerating Optical Absorption Spectra and Exciton Energy Computation via Interpolative Separable Density Fitting. - Wei Hu 006; Meiyue Shao; Andrea Cepellotti; Felipe H. da Jornada; Lin Lin 001; Kyle Thicke; Chao Yang 001; Steven G. Louie (ICCS (2), 2018)

ELSI: A unified software interface for Kohn-Sham electronic structure solvers. - Victor Wen-zhe Yu; Fabiano Corsetti; Alberto García; William P. Huhn; Mathias Jacquelin; Weile Jia; Björn Lange; Lin Lin 001; Jianfeng Lu 001; Wenhui Mi; Ali Seifitokaldani; Álvaro Vázquez-Mayagoitia; et al. (Comput. Phys. Commun., 2018)

Disentanglement via Entanglement: A Unified Method for Wannier Localization. - Anil Damle; Lin Lin 001 (Multiscale Model. Simul., 2018)

PSelInv - A distributed memory parallel algorithm for selected inversion: The non-symmetric case. - Mathias Jacquelin; Lin Lin 001; Chao Yang 001 (Parallel Comput., 2018)

A Structure Preserving Lanczos Algorithm for Computing the Optical Absorption Spectrum. - Meiyue Shao; Felipe H. da Jornada; Lin Lin 001; Chao Yang 001; Jack Deslippe; Steven G. Louie (SIAM J. Matrix Anal. Appl., 2018)

Parallel transport time-dependent density functional theory calculations with hybrid functional on summit. - Weile Jia; Lin-Wang Wang; Lin Lin 001 (SC, 2019)

Numerical methods for Kohn-Sham density functional theory. - Lin Lin 001; Jianfeng Lu 001; Lexing Ying (Acta Numer., 2019)

Quantum linear system solver based on time-optimal adiabatic quantum computing and quantum approximate optimization algorithm. - Dong An; Lin Lin 001 (CoRR, 2019)

Variational embedding for quantum many-body problems. - Lin Lin 001; Michael Lindsey (CoRR, 2019)

Solving quantum linear system problem with near-optimal complexity. - Lin Lin 001; Yu Tong 002 (CoRR, 2019)

Universal approximation of symmetric and anti-symmetric functions. - Jiequn Han; Yingzhou Li; Lin Lin 001; Jianfeng Lu 001; Jiefu Zhang; Linfeng Zhang 002 (CoRR, 2019)

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation. - Weile Jia; Lin Lin 001 (Comput. Phys. Commun., 2019)

Variational Formulation for Wannier Functions with Entangled Band Structure. - Anil Damle; Antoine Levitt; Lin Lin 001 (Multiscale Model. Simul., 2019)

A Multiscale Neural Network Based on Hierarchical Matrices. - Yuwei Fan; Lin Lin 001; Lexing Ying; Leonardo Zepeda-Núñez (Multiscale Model. Simul., 2019)

Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators. - Yingzhou Li; Lin Lin 001 (Multiscale Model. Simul., 2019)

Projection-Based Embedding Theory for Solving Kohn-Sham Density Functional Theory. - Lin Lin 001; Leonardo Zepeda-Núñez (Multiscale Model. Simul., 2019)

Structured Quasi-Newton Methods for Optimization with Orthogonality Constraints. - Jiang Hu; Bo Jiang 010; Lin Lin 001; Zaiwen Wen; Ya-Xiang Yuan (SIAM J. Sci. Comput., 2019)

Policy Gradient based Quantum Approximate Optimization Algorithm. - Jiahao Yao; Marin Bukov; Lin Lin 001 (MSML, 2020)

Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning. - Weile Jia; Han Wang 006; Mohan Chen 002; Denghui Lu; Lin Lin 001; Roberto Car; Weinan E; Linfeng Zhang 002 (SC, 2020)

Split representation of adaptively compressed polarizability operator. - Dong An; Lin Lin 001; Ze Xu (CoRR, 2020)

Learning the mapping $ mathbf{x} mapsto sum_{i=1}^d x_i^2$: the cost of finding the needle in a haystack. - Jiefu Zhang; Leonardo Zepeda-Núñez; Yuan Yao; Lin Lin 001 (CoRR, 2020)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Jiduan Liu; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (CoRR, 2020)

Fast inversion, preconditioned quantum linear system solvers, and fast evaluation of matrix functions. - Yu Tong 002; Dong An; Nathan Wiebe; Lin Lin 001 (CoRR, 2020)

Reinforcement Learning for Many-Body Ground State Preparation based on Counter-Diabatic Driving. - Jiahao Yao; Lin Lin 001; Marin Bukov (CoRR, 2020)

ELSI - An open infrastructure for electronic structure solvers. - Victor Wen-zhe Yu; Carmen Campos; William Dawson; Alberto García; Ville Havu; Ben Hourahine; William P. Huhn; Mathias Jacquelin; Weile Jia; Murat Keçeli; Raul Laasner; Yingzhou Li; et al. (Comput. Phys. Commun., 2020)

Mesh independence of the generalized Davidson algorithm. - C. T. Kelley; Jerry Bernholc; E. L. Briggs; Steven P. Hamilton; Lin Lin 001; Chao Yang 001 (J. Comput. Phys., 2020)

Quantum Dynamics with the Parallel Transport Gauge. - Dong An; Lin Lin 001 (Multiscale Model. Simul., 2020)

Optimal polynomial based quantum eigenstate filtering with application to solving quantum linear systems. - Lin Lin 001; Yu Tong 002 (Quantum, 2020)

Near-optimal ground state preparation. - Lin Lin 001; Yu Tong 002 (Quantum, 2020)

Semidefinite Relaxation of Multimarginal Optimal Transport for Strictly Correlated Electrons in Second Quantization. - Yuehaw Khoo; Lin Lin 001; Michael Lindsey; Lexing Ying (SIAM J. Sci. Comput., 2020)

Spare Aeroengine Demand Prediction Model Based on Deep Croston Method. - Jie Liu 069; Lin Lin 001; Zhen Li; Hao Guo; Yancheng Lv (J. Aerosp. Inf. Syst., 2020)

Noise-Robust End-to-End Quantum Control using Deep Autoregressive Policy Networks. - Jiahao Yao; Paul Köttering; Hans Gundlach; Lin Lin 001; Marin Bukov (MSML, 2021)

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics. - Dong An; Di Fang 003; Lin Lin 001 (CoRR, 2021)

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy. - Denghui Lu; Han Wang 006; Mohan Chen 002; Lin Lin 001; Roberto Car; Weinan E; Weile Jia; Linfeng Zhang 002 (Comput. Phys. Commun., 2021)

Convergence of stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation. - Dong An; Sara Y. Cheng; Teresa Head-Gordon; Lin Lin 001; Jianfeng Lu 001 (J. Comput. Phys., 2021)

Deep Density: Circumventing the Kohn-Sham equations via symmetry preserving neural networks. - Leonardo Zepeda-Núñez; Yixiao Chen; Jiefu Zhang; Weile Jia; Linfeng Zhang 002; Lin Lin 001 (J. Comput. Phys., 2021)

Time-dependent unbounded Hamiltonian simulation with vector norm scaling. - Dong An; Di Fang 003; Lin Lin 001 (Quantum, 2021)

Low-Rank Representation of Tensor Network Operators with Long-Range Pairwise Interactions. - Lin Lin 001; Yu Tong 002 (SIAM J. Sci. Comput., 2021)

Monte Carlo Tree Search based Hybrid Optimization of Variational Quantum Circuits. - Jiahao Yao; Haoya Li; Marin Bukov; Lin Lin 001; Lexing Ying (MSML, 2022)

Explicit Quantum Circuits for Block Encodings of Certain Sparse Matrice. - Daan Camps; Lin Lin 001; Roel Van Beeumen; Chao Yang 001 (CoRR, 2022)

Ground state preparation and energy estimation on early fault-tolerant quantum computers via quantum eigenvalue transformation of unitary matrices. - Yulong Dong; Lin Lin 001; Yu Tong 002 (CoRR, 2022)

Taming the sign problem of explicitly antisymmetrized neural networks via rough activation functions. - Nilin Abrahamsen; Lin Lin 001 (CoRR, 2022)

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set. - Shizhe Jiao; Zhenlin Zhang; Kai Wu; Lingyun Wan; Huanhuan Ma; Jielan Li; Sheng Chen; Xinming Qin; Jie Liu 069; Zijing Ding; Jinlong Yang 003; Yingzhou Li; et al. (Comput. Phys. Commun., 2022)

Parallel transport dynamics for mixed quantum states with applications to time-dependent density functional theory. - Dong An; Di Fang 003; Lin Lin 001 (J. Comput. Phys., 2022)

Towards sharp error analysis of extended Lagrangian molecular dynamics. - Dong An; Lin Lin 001; Michael Lindsey (J. Comput. Phys., 2022)

Time-dependent Hamiltonian Simulation of Highly Oscillatory Dynamics and Superconvergence for Schrödinger Equation. - Dong An; Di Fang 003; Lin Lin 001 (Quantum, 2022)

On the energy landscape of symmetric quantum signal processing. - Jiasu Wang; Yulong Dong; Lin Lin 001 (Quantum, 2022)

A Theory of Quantum Subspace Diagonalization. - Ethan N. Epperly; Lin Lin 001; Yuji Nakatsukasa (SIAM J. Matrix Anal. Appl., 2022)

Linear combination of Hamiltonian simulation for non-unitary dynamics with optimal state preparation cost. - Dong An; Jin-Peng Liu; Lin Lin 001 (CoRR, 2023)

Convergence of stochastic gradient descent on parameterized sphere with applications to variational Monte Carlo simulation. - Nilin Abrahamsen; Zhiyan Ding; Gil Goldshlager; Lin Lin 001 (CoRR, 2023)

Anti-symmetric Barron functions and their approximation with sums of determinants. - Nilin Abrahamsen; Lin Lin 001 (CoRR, 2023)

Dense outputs from quantum simulations. - Jin-Peng Liu; Lin Lin 001 (CoRR, 2023)

Quantum algorithm for linear non-unitary dynamics with near-optimal dependence on all parameters. - Dong An; Andrew M. Childs; Lin Lin 001 (CoRR, 2023)

Efficient long-range convolutions for point clouds. - Yifan Peng 005; Lin Lin 001; Lexing Ying; Leonardo Zepeda-Núñez (J. Comput. Phys., 2023)

Explicitly antisymmetrized neural network layers for variational Monte Carlo simulation. - Jeffmin Lin; Gil Goldshlager; Lin Lin 001 (J. Comput. Phys., 2023)

Time-marching based quantum solvers for time-dependent linear differential equations. - Di Fang 003; Lin Lin 001; Yu Tong 002 (Quantum, 2023)

Simultaneous estimation of multiple eigenvalues with short-depth quantum circuit on early fault-tolerant quantum computers. - Zhiyan Ding; Lin Lin 001 (Quantum, 2023)

The ESPRIT Algorithm Under High Noise: Optimal Error Scaling and Noisy Super-Resolution. - Zhiyan Ding; Ethan N. Epperly; Lin Lin 001; Ruizhe Zhang 016 (FOCS, 2024)

A Kaczmarz-inspired approach to accelerate the optimization of neural network wavefunctions. - Gil Goldshlager; Nilin Abrahamsen; Lin Lin 001 (CoRR, 2024)

Laplace transform based quantum eigenvalue transformation via linear combination of Hamiltonian simulation. - Dong An; Andrew M. Childs; Lin Lin 001; Lexing Ying (CoRR, 2024)

Convergence of variational Monte Carlo simulation and scale-invariant pre-training. - Nilin Abrahamsen; Zhiyan Ding; Gil Goldshlager; Lin Lin 001 (J. Comput. Phys., 2024)

Quantum Multiple Eigenvalue Gaussian filtered Search: an efficient and versatile quantum phase estimation method. - Zhiyan Ding; Haoya Li; Lin Lin 001; Hongkang Ni; Lexing Ying; Ruizhe Zhang 016 (Quantum, 2024)

Infinite quantum signal processing. - Yulong Dong; Lin Lin 001; Hongkang Ni; Jiasu Wang (Quantum, 2024)

Robust Iterative Method for Symmetric Quantum Signal Processing in All Parameter Regimes. - Yulong Dong; Lin Lin 001; Hongkang Ni; Jiasu Wang (SIAM J. Sci. Comput., 2024)

Finite-size effects in periodic coupled cluster calculations. - Xin Xing; Lin Lin 001 (J. Comput. Phys., 2024)

Explicit Quantum Circuits for Block Encodings of Certain Sparse Matrices. - Daan Camps; Lin Lin 001; Roel Van Beeumen; Chao Yang 001 (SIAM J. Matrix Anal. Appl., 2024)

Worth Their Weight: Randomized and Regularized Block Kaczmarz Algorithms without Preprocessing. - Gil Goldshlager; Jiang Hu; Lin Lin 001 (CoRR, 2025)

Inverse nonlinear fast Fourier transform on SU(2) with applications to quantum signal processing. - Hongkang Ni; Rahul Sarkar; Lexing Ying; Lin Lin 001 (CoRR, 2025)