Anouar Benali
Title
Cited by
Cited by
Year
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
1372018
Application of diffusion Monte Carlo to materials dominated by van der Waals interactions
A Benali, L Shulenburger, NA Romero, J Kim, OA von Lilienfeld
Journal of chemical theory and computation 10 (8), 3417-3422, 2014
622014
Quantum package 2.0: An open-source determinant-driven suite of programs
Y Garniron, T Applencourt, K Gasperich, A Benali, A Ferté, J Paquier, ...
Journal of chemical theory and computation 15 (6), 3591-3609, 2019
562019
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
462016
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
A Scemama, A Benali, D Jacquemin, M Caffarel, PF Loos
The Journal of chemical physics 149 (3), 034108, 2018
442018
Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
S Song, MC Kim, E Sim, A Benali, O Heinonen, K Burke
Journal of chemical theory and computation 14 (5), 2304-2311, 2018
412018
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
292017
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
282020
Density functional study of copper segregation in aluminum
A Benali, C Lacaze-Dufaure, J Morillo
Surface science 605 (3-4), 341-350, 2011
272011
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti 4 O 7 Magnéli phase
A Benali, L Shulenburger, JT Krogel, X Zhong, PRC Kent, O Heinonen
Physical Chemistry Chemical Physics 18 (27), 18323-18335, 2016
252016
Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study
H Shin, J Kim, H Lee, O Heinonen, A Benali, Y Kwon
Journal of chemical theory and computation 13 (11), 5639-5646, 2017
152017
Phase stability and interlayer interaction of blue phosphorene
J Ahn, I Hong, Y Kwon, RC Clay, L Shulenburger, H Shin, A Benali
Physical Review B 98 (8), 085429, 2018
142018
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
142018
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
142017
Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo
A Scemama, M Caffarel, A Benali, D Jacquemin, PF Loos
Results in Chemistry 1, 100002, 2019
122019
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
2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2017
122017
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
72017
Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November …
T Windus, M Banda, T Devereaux, JC White, K Antypas, R Coffey, E Dart, ...
US Department of Energy, Washington, DC (United States). Advanced Scientific …, 2017
62017
Doped NiO: The mottness of a charge transfer insulator
F Wrobel, H Park, C Sohn, HW Hsiao, JM Zuo, H Shin, HN Lee, P Ganesh, ...
Physical Review B 101 (19), 195128, 2020
52020
Competition between Hückel’s Rule and Jahn–Teller Distortion in Small Carbon Rings: A Quantum Monte Carlo Study
I Hong, J Ahn, H Shin, H Bae, H Lee, A Benali, Y Kwon
The Journal of Physical Chemistry A 124 (18), 3636-3640, 2020
52020
The system can't perform the operation now. Try again later.
Articles 1–20