GW100: Benchmarking G0W0 for Molecular Systems MJ Van Setten, F Caruso, S Sharifzadeh, X Ren, M Scheffler, F Liu, ... Journal of chemical theory and computation 11 (12), 5665-5687, 2015 | 361 | 2015 |
Siesta: Recent developments and applications A García, N Papior, A Akhtar, E Artacho, V Blum, E Bosoni, P Brandimarte, ... The Journal of chemical physics 152 (20), 2020 | 330 | 2020 |
Highly efficient photocatalytic water splitting over edge-modified phosphorene nanoribbons W Hu, L Lin, R Zhang, C Yang, J Yang Journal of the American Chemical Society 139 (43), 15429-15436, 2017 | 276 | 2017 |
Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning W Jia, H Wang, M Chen, D Lu, L Lin, R Car, E Weinan, L Zhang SC20: International conference for high performance computing, networking …, 2020 | 253 | 2020 |
Edge-modified phosphorene nanoflake heterojunctions as highly efficient solar cells W Hu, L Lin, C Yang, J Dai, J Yang Nano letters 16 (3), 1675-1682, 2016 | 195 | 2016 |
Approximating spectral densities of large matrices L Lin, Y Saad, C Yang SIAM review 58 (1), 34-65, 2016 | 176 | 2016 |
Near-optimal ground state preparation L Lin, Y Tong Quantum 4, 372, 2020 | 172 | 2020 |
Adaptively compressed exchange operator L Lin Journal of chemical theory and computation 12 (5), 2242-2249, 2016 | 159 | 2016 |
86 PFLOPS deep potential molecular dynamics simulation of 100 million atoms with ab initio accuracy D Lu, H Wang, M Chen, L Lin, R Car, E Weinan, W Jia, L Zhang Computer Physics Communications 259, 107624, 2021 | 156 | 2021 |
Fast construction of hierarchical matrix representation from matrix–vector multiplication L Lin, J Lu, L Ying Journal of Computational Physics 230 (10), 4071-4087, 2011 | 140 | 2011 |
Heisenberg-limited ground-state energy estimation for early fault-tolerant quantum computers L Lin, Y Tong PRX Quantum 3 (1), 010318, 2022 | 130 | 2022 |
Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation L Lin, J Lu, L Ying, E Weinan Journal of Computational Physics 231 (4), 2140-2154, 2012 | 130 | 2012 |
Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems L Lin, J Lu, L Ying, R Car, W E | 129 | 2009 |
SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix L Lin, C Yang, JC Meza, J Lu, L Ying, W E ACM Transactions on Mathematical Software (TOMS) 37 (4), 1-19, 2011 | 125 | 2011 |
Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry S Lee, J Lee, H Zhai, Y Tong, AM Dalzell, A Kumar, P Helms, J Gray, ... Nature communications 14 (1), 1952, 2023 | 117 | 2023 |
Compressed representation of Kohn–Sham orbitals via selected columns of the density matrix A Damle, L Lin, L Ying Journal of chemical theory and computation 11 (4), 1463-1469, 2015 | 107 | 2015 |
Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion L Lin, M Chen, C Yang, L He Journal of Physics: Condensed Matter 25 (29), 295501, 2013 | 105 | 2013 |
Optimal polynomial based quantum eigenstate filtering with application to solving quantum linear systems L Lin, Y Tong Quantum 4, 361, 2020 | 100 | 2020 |
ELSI: A unified software interface for Kohn–Sham electronic structure solvers VW Yu, F Corsetti, A García, WP Huhn, M Jacquelin, W Jia, B Lange, L Lin, ... Computer Physics Communications 222, 267-285, 2018 | 97 | 2018 |
Efficient phase-factor evaluation in quantum signal processing Y Dong, X Meng, KB Whaley, L Lin Physical Review A 103 (4), 042419, 2021 | 95 | 2021 |