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Anouar Benali
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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
1822018
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
882019
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
682014
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
642016
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
602018
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
582018
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
542020
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
412017
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
302016
Density functional study of copper segregation in aluminum
A Benali, C Lacaze-Dufaure, J Morillo
Surface science 605 (3-4), 341-350, 2011
292011
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
262017
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
252018
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
232019
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
202017
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
182018
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
152020
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
142017
Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods
H Shin, JT Krogel, K Gasperich, PRC Kent, A Benali, O Heinonen
Phys. Rev. Materials 5, 024002, 2021
132021
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
112020
Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set
A Benali, H Shin, O Heinonen
The Journal of Chemical Physics 153 (19), 194113, 2020
102020
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