| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 453 | 2021 |
| Generalized unitary coupled cluster wave functions for quantum computation J Lee, WJ Huggins, M Head-Gordon, KB Whaley Journal of chemical theory and computation 15 (1), 311-324, 2018 | 328 | 2018 |
| A deterministic alternative to the full configuration interaction quantum Monte Carlo method NM Tubman, J Lee, TY Takeshita, M Head-Gordon, KB Whaley The Journal of chemical physics 145 (4), 2016 | 268 | 2016 |
| Time-crystalline eigenstate order on a quantum processor X Mi, M Ippoliti, C Quintana, A Greene, Z Chen, J Gross, F Arute, K Arya, ... Nature 601 (7894), 531-536, 2022 | 196 | 2022 |
| Suppressing quantum errors by scaling a surface code logical qubit Nature 614 (7949), 676-681, 2023 | 149 | 2023 |
| Even more efficient quantum computations of chemistry through tensor hypercontraction J Lee, DW Berry, C Gidney, WJ Huggins, JR McClean, N Wiebe, ... PRX Quantum 2 (3), 030305, 2021 | 149 | 2021 |
| Virtual distillation for quantum error mitigation WJ Huggins, S McArdle, TE O’Brien, J Lee, NC Rubin, S Boixo, ... Physical Review X 11 (4), 041036, 2021 | 147 | 2021 |
| A non-orthogonal variational quantum eigensolver WJ Huggins, J Lee, U Baek, B O’Gorman, KB Whaley New Journal of Physics 22 (7), 073009, 2020 | 123 | 2020 |
| Embedded mean-field theory ME Fornace, J Lee, K Miyamoto, FR Manby, TF Miller Journal of Chemical Theory and Computation, 2015 | 102 | 2015 |
| Unbiasing fermionic quantum Monte Carlo with a quantum computer WJ Huggins, BA O’Gorman, NC Rubin, DR Reichman, R Babbush, J Lee Nature 603 (7901), 416-420, 2022 | 101 | 2022 |
| QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo PRC Kent, A Annaberdiyev, A Benali, MC Bennett, EJ Landinez Borda, ... The Journal of chemical physics 152 (17), 2020 | 97 | 2020 |
| Regularized orbital-optimized second-order Møller–Plesset perturbation theory: A reliable fifth-order-scaling electron correlation model with orbital energy dependent regularizers J Lee, M Head-Gordon Journal of chemical theory and computation 14 (10), 5203-5219, 2018 | 90 | 2018 |
| Coupled-cluster valence-bond singles and doubles for strongly correlated systems: Block-tensor based implementation and application to oligoacenes J Lee, DW Small, E Epifanovsky, M Head-Gordon Journal of chemical theory and computation 13 (2), 602-615, 2017 | 59 | 2017 |
| 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 | 56 | 2023 |
| Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states J Lee, DW Small, M Head-Gordon The Journal of chemical physics 151 (21), 2019 | 52 | 2019 |
| Distinguishing artificial and essential symmetry breaking in a single determinant: Approach and application to the C 60, C 36, and C 20 fullerenes J Lee, M Head-Gordon Physical Chemistry Chemical Physics 21 (9), 4763-4778, 2019 | 51 | 2019 |
| Systematically improvable tensor hypercontraction: Interpolative separable density-fitting for molecules applied to exact exchange, second-and third-order Møller–Plesset … J Lee, L Lin, M Head-Gordon Journal of chemical theory and computation 16 (1), 243-263, 2019 | 44 | 2019 |
| Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized … J Lee, M Head-Gordon The Journal of chemical physics 150 (24), 2019 | 44 | 2019 |
| Third-order Møller–Plesset perturbation theory made useful? Choice of orbitals and scaling greatly improves accuracy for thermochemistry, kinetics, and intermolecular interactions LW Bertels, J Lee, M Head-Gordon The journal of physical chemistry letters 10 (15), 4170-4176, 2019 | 39 | 2019 |
| Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model … J Lee, FD Malone, MA Morales Journal of chemical theory and computation 16 (5), 3019-3027, 2020 | 37 | 2020 |
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, BerkeleyVerified email at cchem.berkeley.edu
