| 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 | 176 | 2018 |
| Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas in the Thermodynamic Limit T Dornheim, S Groth, T Sjostrom, FD Malone, WMC Foulkes, M Bonitz Physical Review Letters 117 (15), 156403, 2016 | 130 | 2016 |
| Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions S Groth, T Dornheim, T Sjostrom, FD Malone, WMC Foulkes, M Bonitz Physical review letters 119 (13), 135001, 2017 | 112 | 2017 |
| 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 | 77 | 2016 |
| 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), 044116, 2015 | 66 | 2015 |
| Ab initio quantum Monte Carlo simulation of the warm dense electron gas T Dornheim, S Groth, FD Malone, T Schoof, T Sjostrom, WMC Foulkes, ... Physics of Plasmas 24 (5), 056303, 2017 | 56 | 2017 |
| 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), 174105, 2020 | 48 | 2020 |
| 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 | 33 | 2019 |
| Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, ... arXiv preprint arXiv:1407.5407, 2014 | 27 | 2014 |
| Overcoming the memory bottleneck in auxiliary field quantum Monte Carlo simulations with interpolative separable density fitting FD Malone, S Zhang, MA Morales Journal of chemical theory and computation 15 (1), 256-264, 2018 | 26 | 2018 |
| 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 | 23 | 2020 |
| Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide S Zhang, FD Malone, MA Morales The Journal of Chemical Physics 149 (16), 164102, 2018 | 19 | 2018 |
| A phaseless auxiliary-field quantum Monte Carlo perspective on the uniform electron gas at finite temperatures: Issues, observations, and benchmark study J Lee, MA Morales, FD Malone The Journal of Chemical Physics 154 (6), 064109, 2021 | 17 | 2021 |
| An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions J Lee, FD Malone, MA Morales The Journal of Chemical Physics 151 (6), 064122, 2019 | 13 | 2019 |
| The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene J Lee, FD Malone, DR Reichman The Journal of Chemical Physics 153 (12), 126101, 2020 | 12 | 2020 |
| Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units FD Malone, S Zhang, MA Morales Journal of Chemical Theory and Computation 16 (7), 4286-4297, 2020 | 11 | 2020 |
| Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set HR Petras, SK Ramadugu, FD Malone, JJ Shepherd Journal of chemical theory and computation 16 (2), 1029-1038, 2020 | 9 | 2020 |
| J. Open Res. Software 3, e9 (2015) JS Spencer, NS Blunt, WA Vigor, FD Malone, WMC Foulkes, JJ Shepherd, ... | 9 | |
| Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets MA Morales, FD Malone The Journal of Chemical Physics 153 (19), 194111, 2020 | 6 | 2020 |
| Towards the simulation of large scale protein-ligand interactions on nisq-era quantum computers FD Malone, RM Parrish, AR Welden, T Fox, M Degroote, E Kyoseva, ... Chemical Science, 2022 | 5 | 2022 |
W. M. C. FoulkesImperial College LondonVerified email at imperial.ac.uk
