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Ye Luo
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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
3732010
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
3172018
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
1352020
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
1122020
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
812016
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
802015
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
652020
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
612014
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
512013
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
462017
OpenMP application experiences: Porting to accelerated nodes
S Bak, C Bertoni, S Boehm, R Budiardja, BM Chapman, J Doerfert, ...
Parallel Computing 109, 102856, 2022
392022
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
332018
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
332018
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
322014
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
282021
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
282020
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
152017
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
122019
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
122019
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
122017
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