| PySCF: the Python‐based simulations of chemistry framework Q Sun, TC Berkelbach, NS Blunt, GH Booth, S Guo, Z Li, J Liu, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1340, 2018 | 1535 | 2018 |
| Recent developments in the PySCF program package Q Sun, X Zhang, S Banerjee, P Bao, M Barbry, NS Blunt, NA Bogdanov, ... The Journal of chemical physics 153 (2), 2020 | 800 | 2020 |
| Multi-qubit entanglement and algorithms on a neutral-atom quantum computer TM Graham, Y Song, J Scott, C Poole, L Phuttitarn, K Jooya, P Eichler, ... Nature 604 (7906), 457-462, 2022 | 413 | 2022 |
| 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 | 314 | 2018 |
| Perspective on the current state-of-the-art of quantum computing for drug discovery applications NS Blunt, J Camps, O Crawford, R Izsák, S Leontica, A Mirani, AE Moylett, ... Journal of Chemical Theory and Computation 18 (12), 7001-7023, 2022 | 138 | 2022 |
| The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method JS Spencer, NS Blunt, WMC Foulkes The Journal of chemical physics 136 (5), 2012 | 137 | 2012 |
| Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application NS Blunt, SD Smart, JAF Kersten, JS Spencer, GH Booth, A Alavi The Journal of chemical physics 142 (18), 2015 | 117 | 2015 |
| Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo C Overy, GH Booth, NS Blunt, JJ Shepherd, D Cleland, A Alavi The Journal of chemical physics 141 (24), 2014 | 117 | 2014 |
| Density-matrix quantum Monte Carlo method NS Blunt, TW Rogers, JS Spencer, WMC Foulkes Physical Review B 89 (24), 245124, 2014 | 117 | 2014 |
| Accurate exchange-correlation energies for the warm dense electron gas FD Malone, NS Blunt, EW Brown, DKK Lee, JS Spencer, WMC Foulkes, ... Physical review letters 117 (11), 115701, 2016 | 109 | 2016 |
| An excited-state approach within full configuration interaction quantum Monte Carlo NS Blunt, SD Smart, GH Booth, A Alavi The Journal of Chemical Physics 143 (13), 2015 | 109 | 2015 |
| Interaction picture density matrix quantum Monte Carlo FD Malone, NS Blunt, JJ Shepherd, DKK Lee, JS Spencer, WMC Foulkes The Journal of chemical physics 143 (4), 2015 | 88 | 2015 |
| NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 2020 | 87 | 2020 |
| Krylov-projected quantum Monte Carlo method NS Blunt, A Alavi, GH Booth Physical Review Letters 115 (5), 050603, 2015 | 69 | 2015 |
| A new mechanism for ocean–atmosphere coupling in midlatitudes A Czaja, N Blunt Quarterly Journal of the Royal Meteorological Society 137 (657), 1095-1101, 2011 | 68 | 2011 |
| Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution NS Blunt, GH Booth, A Alavi The Journal of Chemical Physics 146 (24), 2017 | 58 | 2017 |
| The HANDE-QMC project: open-source stochastic quantum chemistry from the ground state up JS Spencer, NS Blunt, S Choi, J Etrych, MA Filip, WMC Foulkes, ... Journal of chemical theory and computation 15 (3), 1728-1742, 2019 | 50 | 2019 |
| Communication: An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo NS Blunt The Journal of Chemical Physics 148 (22), 2018 | 45 | 2018 |
| Excited-state diffusion Monte Carlo calculations: a simple and efficient two-determinant ansatz NS Blunt, E Neuscamman Journal of chemical theory and computation 15 (1), 178-189, 2018 | 32 | 2018 |
| Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo NS Blunt, AJW Thom, CJC Scott Journal of Chemical Theory and Computation 15 (6), 3537-3551, 2019 | 31 | 2019 |