Anouar Benali
TitleCited byYear
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
582018
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
542014
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
342016
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
312018
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
242019
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
222016
Density functional study of copper segregation in aluminum
A Benali, C Lacaze-Dufaure, J Morillo
Surface science 605 (3-4), 341-350, 2011
222011
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
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
182018
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
102017
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
92017
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
Chapman and Hall/CRC, 2017
72017
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
62018
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
62018
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
Global‐view coefficients: a data management solution for parallel quantum Monte Carlo applications
Q Niu, J Dinan, S Tirukkovalur, A Benali, J Kim, L Mitas, L Wagner, ...
Concurrency and Computation: Practice and Experience 28 (13), 3655-3671, 2016
42016
Etude ab initio d'alliages AlCu: phénomènes de ségrégation et modification de la réactivité de surface vis-à-vis de O
A Benali
Institut National Polytechnique de Toulouse, 2010
32010
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
22019
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
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
22017
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