| 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 | 883 | 2021 |
| Heat-bath configuration interaction: An efficient selected configuration interaction algorithm inspired by heat-bath sampling AA Holmes, NM Tubman, CJ Umrigar Journal of chemical theory and computation 12 (8), 3674-3680, 2016 | 463 | 2016 |
| 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 | 335 | 2016 |
| QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids J Kim, AD Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ... Journal of Physics: Condensed Matter 30 (19), 195901, 2018 | 325 | 2018 |
| Modern approaches to exact diagonalization and selected configuration interaction with the adaptive sampling CI method NM Tubman, CD Freeman, DS Levine, D Hait, M Head-Gordon, ... Journal of chemical theory and computation 16 (4), 2139-2159, 2020 | 177 | 2020 |
| The ground state electronic energy of benzene JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ... The journal of physical chemistry letters 11 (20), 8922-8929, 2020 | 148 | 2020 |
| Observation of separated dynamics of charge and spin in the fermi-hubbard model F Arute, K Arya, R Babbush, D Bacon, JC Bardin, R Barends, A Bengtsson, ... arXiv preprint arXiv:2010.07965, 2020 | 145 | 2020 |
| CASSCF with extremely large active spaces using the adaptive sampling configuration interaction method DS Levine, D Hait, NM Tubman, S Lehtola, KB Whaley, M Head-Gordon Journal of chemical theory and computation 16 (4), 2340-2354, 2020 | 132 | 2020 |
| Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids M Holzmann, RC Clay III, MA Morales, NM Tubman, DM Ceperley, ... Physical Review B. 94, 035126, 2016 | 116 | 2016 |
| Optimizing quantum heuristics with meta-learning M Wilson, R Stromswold, F Wudarski, S Hadfield, NM Tubman, EG Rieffel Quantum Machine Intelligence 3, 1-14, 2021 | 94 | 2021 |
| Real-time evolution for ultracompact hamiltonian eigenstates on quantum hardware K Klymko, C Mejuto-Zaera, SJ Cotton, F Wudarski, M Urbanek, D Hait, ... PRX Quantum 3 (2), 020323, 2022 | 90 | 2022 |
| Phase diagram of the parafermionic chain with chiral interactions Y Zhuang, HJ Changlani, NM Tubman, TL Hughes Physical Review B 92 (3), 035154, 2015 | 87 | 2015 |
| Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices NM Tubman, C Mejuto-Zaera, JM Epstein, D Hait, DS Levine, W Huggins, ... arXiv preprint arXiv:1809.05523, 2018 | 86 | 2018 |
| Renyi entropy of the interacting Fermi liquid J McMinis, NM Tubman Physical Review B—Condensed Matter and Materials Physics 87 (8), 081108, 2013 | 73 | 2013 |
| What levels of coupled cluster theory are appropriate for transition metal systems? A study using near-exact quantum chemical values for 3d transition metal binary compounds D Hait, NM Tubman, DS Levine, KB Whaley, M Head-Gordon Journal of chemical theory and computation 15 (10), 5370-5385, 2019 | 64 | 2019 |
| Molecular-atomic transition along the deuterium Hugoniot curve with coupled electron-ion Monte Carlo simulations NM Tubman, E Liberatore, C Pierleoni, M Holzmann, DM Ceperley Physical review letters 115 (4), 045301, 2015 | 51 | 2015 |
| An efficient deterministic perturbation theory for selected configuration interaction methods NM Tubman, DS Levine, D Hait, M Head-Gordon, KB Whaley arXiv preprint arXiv:1808.02049, 2018 | 47 | 2018 |
| Quantum-centric supercomputing for materials science: A perspective on challenges and future directions Y Alexeev, M Amsler, MA Barroca, S Bassini, T Battelle, D Camps, ... Future Generation Computer Systems 160, 666-710, 2024 | 43 | 2024 |
| Are multi-quasiparticle interactions important in molecular ionization? C Mejuto-Zaera, G Weng, M Romanova, SJ Cotton, KB Whaley, ... The Journal of Chemical Physics 154 (12), 2021 | 43 | 2021 |
| Beyond the Born-Oppenheimer approximation with quantum Monte Carlo methods NM Tubman, I Kylänpää, S Hammes-Schiffer, DM Ceperley Physical Review A 90 (4), 042507, 2014 | 41 | 2014 |
K. Birgitta WHALEYUniversity of California, BerkeleyVerified email at berkeley.edu
