| Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges M Ceriotti, W Fang, PG Kusalik, RH McKenzie, A Michaelides, ... Chemical reviews 116 (13), 7529-7550, 2016 | 655 | 2016 |
| The properties of hydrogen and helium under extreme conditions JM McMahon, MA Morales, C Pierleoni, DM Ceperley Reviews of modern physics 84 (4), 1607-1653, 2012 | 573 | 2012 |
| 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 | 334 | 2018 |
| On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters … SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ... The Journal of chemical physics 145 (19), 2016 | 321 | 2016 |
| Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations MA Morales, C Pierleoni, E Schwegler, DM Ceperley Proceedings of the National Academy of Sciences 107 (29), 12799-12803, 2010 | 320 | 2010 |
| Nuclear Quantum Effects and Nonlocal Exchange-Correlation Functionals<? format?> Applied to Liquid Hydrogen at High Pressure MA Morales, JM McMahon, C Pierleoni, DM Ceperley Physical review letters 110 (6), 065702, 2013 | 206 | 2013 |
| Molecular to atomic phase transition in hydrogen under high pressure J McMinis, RC Clay III, D Lee, MA Morales Physical Review Letters 114 (10), 105305, 2015 | 186 | 2015 |
| Multideterminant Wave Functions in Quantum Monte Carlo MA Morales, J McMinis, BK Clark, J Kim, GE Scuseria Journal of Chemical Theory and Computation 8 (7), 2181-2188, 2012 | 153 | 2012 |
| Phase separation in hydrogen–helium mixtures at Mbar pressures MA Morales, E Schwegler, D Ceperley, C Pierleoni, S Hamel, ... Proceedings of the National Academy of Sciences 106 (5), 1324-1329, 2009 | 150 | 2009 |
| Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations C Pierleoni, MA Morales, G Rillo, M Holzmann, DM Ceperley Proceedings of the National Academy of Sciences 113 (18), 4953-4957, 2016 | 147 | 2016 |
| 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 | 142 | 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 (3), 035126, 2016 | 116 | 2016 |
| Equation of state of metallic hydrogen from coupled electron-ion Monte Carlo simulations MA Morales, C Pierleoni, DM Ceperley Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 81 (2 …, 2010 | 112 | 2010 |
| Hydrogen-helium demixing from first principles: From diamond anvil cells to planetary interiors MA Morales, S Hamel, K Caspersen, E Schwegler Physical Review B—Condensed Matter and Materials Physics 87 (17), 174105, 2013 | 111 | 2013 |
| On the representation of many-body interactions in water GR Medders, AW Götz, MA Morales, P Bajaj, F Paesani The Journal of chemical physics 143 (10), 2015 | 110 | 2015 |
| Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo RC Clay III, J Mcminis, JM McMahon, C Pierleoni, DM Ceperley, ... Physical Review B 89 (18), 184106, 2014 | 107 | 2014 |
| Hybrid algorithms in quantum Monte Carlo J Kim, KP Esler, J McMinis, MA Morales, BK Clark, L Shulenburger, ... Journal of Physics: Conference Series 402 (1), 012008, 2012 | 98 | 2012 |
| Towards a predictive first-principles description of solid molecular hydrogen with density functional theory MA Morales, JM McMahon, C Pierleoni, DM Ceperley Physical Review B—Condensed Matter and Materials Physics 87 (18), 184107, 2013 | 95 | 2013 |
| Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm BK Clark, MA Morales, J McMinis, J Kim, GE Scuseria The Journal of chemical physics 135 (24), 2011 | 95 | 2011 |
| Coupled electron-ion Monte Carlo simulation of hydrogen molecular crystals G Rillo, MA Morales, DM Ceperley, C Pierleoni The Journal of chemical physics 148 (10), 2018 | 57 | 2018 |
David CeperleyUniversity of Illinois Urbana-ChampaignE-mail confirmado em uiuc.edu
