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
385 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
334 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
142 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
87 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
84 2015 TurboRVB : A many-body toolkit for ab initio electronic simulations by quantum Monte CarloK Nakano, C Attaccalite, M Barborini, L Capriotti, M Casula, E Coccia, ...
The Journal of Chemical Physics 152 (20), 204121, 2020
67 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
48 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
44 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
33 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
27 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
27 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 Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization H Ibayashi, TM Razakh, L Yang, T Linker, M Olguin, S Hattori, Y Luo, ...
International Conference on High Performance Computing, 223-239, 2023
13 2023 Diffusion Monte Carlo study of H Shin, Y Luo, A Benali, Y Kwon
Physical Review B 100 (7), 075430, 2019
13 2019 Compton profile of I Kylänpää, Y Luo, O Heinonen, PRC Kent, JT Krogel
Physical Review B 99 (7), 075154, 2019
12 2019 
Paul R. C. KentOak Ridge National LaboratoryBestätigte E-Mail-Adresse bei ornl.gov
