| Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors S Chen, A Walsh, Y Luo, JH Yang, XG Gong, SH Wei Physical Review B 82 (19), 195203, 2010 | 377 | 2010 |
| 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 | 328 | 2018 |
| 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 | 140 | 2020 |
| Exascale applications: skin in the game F Alexander, A Almgren, J Bell, A Bhattacharjee, J Chen, P Colella, ... Philosophical Transactions of the Royal Society A 378 (2166), 20190056, 2020 | 114 | 2020 |
| Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo Y Luo, A Benali, L Shulenburger, JT Krogel, O Heinonen, PRC Kent New Journal of Physics 18 (11), 113049, 2016 | 83 | 2016 |
| Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo A Zen, Y Luo, G Mazzola, L Guidoni, S Sorella The Journal of chemical physics 142 (14), 144111, 2015 | 83 | 2015 |
| TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo K Nakano, C Attaccalite, M Barborini, L Capriotti, M Casula, E Coccia, ... The Journal of Chemical Physics 152 (20), 204121, 2020 | 70 | 2020 |
| Static and dynamical correlation in diradical molecules by Quantum Monte Carlo using the Jastrow Antisymmetrized Geminal Power ansatz A Zen, E Coccia, Y Luo, S Sorella, L Guidoni Journal of Chemical Theory and Computation 10 (3), 1048-1061, 2014 | 61 | 2014 |
| Molecular properties by Quantum Monte Carlo: an investigation on the role of the wave function ansatz and the basis set in the water molecule A Zen, Y Luo, S Sorella, L Guidoni Journal of chemical theory and computation 9 (10), 4332-4350, 2013 | 51 | 2013 |
| Electronic properties of doped and defective NiO: A quantum Monte Carlo study H Shin, Y Luo, P Ganesh, J Balachandran, JT Krogel, PRC Kent, A Benali, ... Physical Review Materials 1 (7), 073603, 2017 | 47 | 2017 |
| OpenMP application experiences: Porting to accelerated nodes S Bak, C Bertoni, S Boehm, R Budiardja, BM Chapman, J Doerfert, ... Parallel Computing 109, 102856, 2022 | 42 | 2022 |
| Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo H Shin, A Benali, Y Luo, E Crabb, A Lopez-Bezanilla, LE Ratcliff, ... Physical Review Materials 2 (7), 075001, 2018 | 34 | 2018 |
| Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo H Shin, A Benali, Y Luo, E Crabb, A Lopez-Bezanilla, LE Ratcliff, ... Physical Review Materials 2 (7), 075001, 2018 | 34 | 2018 |
| Abinitio molecular dynamics with noisy forces: Validating the quantum Monte Carlo approach with benchmark calculations of molecular vibrational properties Y Luo, A Zen, S Sorella The Journal of chemical physics 141 (19), 194112, 2014 | 32 | 2014 |
| Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials P Rajak, B Wang, K Nomura, Y Luo, A Nakano, R Kalia, P Vashishta npj Computational Materials 7 (1), 1-8, 2021 | 28 | 2021 |
| Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond A Benali, K Gasperich, KD Jordan, T Applencourt, Y Luo, MC Bennett, ... The Journal of Chemical Physics 153 (18), 184111, 2020 | 28 | 2020 |
| Optimization and parallelization of B-spline based orbital evaluations in QMC on multi/many-core shared memory processors A Mathuriya, Y Luo, A Benali, L Shulenburger, J Kim Parallel and Distributed Processing Symposium (IPDPS), 2017 IEEE …, 2017 | 15 | 2017 |
| Diffusion Monte Carlo study of adsorption on single layer graphene H Shin, Y Luo, A Benali, Y Kwon Physical Review B 100 (7), 075430, 2019 | 13 | 2019 |
| Compton profile of across the metal-insulator transition: Evidence of a non-Fermi liquid metal I Kylänpää, Y Luo, O Heinonen, PRC Kent, JT Krogel Physical Review B 99 (7), 075154, 2019 | 12 | 2019 |
| Embracing a new era of highly efficient and productive quantum Monte Carlo simulations A Mathuriya, Y Luo, RC Clay III, A Benali, L Shulenburger, J Kim Proceedings of the International Conference for High Performance Computing …, 2017 | 12 | 2017 |
Paul R. C. KentOak Ridge National LaboratoryVerified email at ornl.gov