Ye Luo
Title
Cited by
Cited by
Year
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
2582010
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
J Kim, AT Baczewski, TD Beaudet, A Benali, MC Bennett, MA Berrill, ...
Journal of Physics: Condensed Matter 30 (19), 195901, 2018
922018
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
602015
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
462014
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
442013
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
402016
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
242014
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
212017
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
112017
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
92020
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
52017
Erratum: Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [Phys. Rev. B 82, 195203 (2010)]
S Chen, A Walsh, Y Luo, JH Yang, XG Gong, SH Wei
Physical Review B 83 (15), 159904, 2011
52011
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
42020
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
42018
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
42018
Ab Initio Molecular Dynamics with Quantum Monte Carlo
Y Luo, S Sorella
Frontiers in Materials 2, 29, 2015
42015
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
32019
Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials
K Liu, S Tiwari, C Sheng, A Krishnamoorthy, S Hong, P Rajak, RK Kalia, ...
2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for …, 2018
32018
Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes
A Benali, Y Luo, H Shin, D Pahls, O Heinonen
The Journal of Physical Chemistry C 122 (29), 16683-16691, 2018
22018
An efficient hybrid orbital representation for quantum Monte Carlo calculations
Y Luo, KP Esler, PRC Kent, L Shulenburger
The Journal of chemical physics 149 (8), 084107, 2018
12018
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Articles 1–20