| 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 | 315 | 2018 |
| 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 | 155 | 2019 |
| 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), 2020 | 133 | 2020 |
| 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 | 97 | 2018 |
| 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 | 81 | 2016 |
| 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 | 80 | 2014 |
| 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), 2018 | 69 | 2018 |
| 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 | 46 | 2017 |
| Exascale scientific applications: Scalability and performance portability TP Straatsma, KB Antypas, TJ Williams CRC Press, 2017 | 36 | 2017 |
| 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 | 35 | 2017 |
| 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 | 34 | 2016 |
| 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 | 33 | 2018 |
| Density functional study of copper segregation in aluminum A Benali, C Lacaze-Dufaure, J Morillo Surface Science 605 (3-4), 341-350, 2011 | 33 | 2011 |
| 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 | 31 | 2019 |
| 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), 2020 | 28 | 2020 |
| 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 | 27 | 2018 |
| Systematic comparison and cross-validation of fixed-node diffusion Monte Carlo and phaseless auxiliary-field quantum Monte Carlo in solids FD Malone, A Benali, MA Morales, M Caffarel, PRC Kent, L Shulenburger Physical Review B 102 (16), 161104, 2020 | 25 | 2020 |
| 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 | 23 | 2021 |
| 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 | 22 | 2020 |
| 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 | 17 | 2020 |
Paul R. C. KentOak Ridge National LaboratoryVerifisert e-postadresse på ornl.gov
