| 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 | 288 | 2018 |
| 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 | 118 | 2020 |
| Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of K Foyevtsova, JT Krogel, J Kim, PRC Kent, E Dagotto, FA Reboredo Physical Review X 4 (3), 031003, 2014 | 99 | 2014 |
| Nexus: A modular workflow management system for quantum simulation codes JT Krogel Computer Physics Communications 198, 154-168, 2016 | 87 | 2016 |
| 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 | 79 | 2016 |
| Pseudopotentials for quantum Monte Carlo studies of transition metal oxides JT Krogel, JA Santana, FA Reboredo Physical Review B 93 (7), 075143, 2016 | 68 | 2016 |
| Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo JA Santana, JT Krogel, J Kim, PRC Kent, FA Reboredo The Journal of chemical physics 142 (16), 2015 | 66 | 2015 |
| Accuracy of ab initio electron correlation and electron densities in vanadium dioxide I Kylänpää, J Balachandran, P Ganesh, O Heinonen, PRC Kent, JT Krogel Physical Review Materials 1 (6), 065408, 2017 | 52 | 2017 |
| Nanoscale control of oxygen defects and metal–insulator transition in epitaxial vanadium dioxides Y Sharma, J Balachandran, C Sohn, JT Krogel, P Ganesh, L Collins, ... ACS nano 12 (7), 7159-7166, 2018 | 51 | 2018 |
| Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO C Mitra, JT Krogel, JA Santana, FA Reboredo The Journal of Chemical Physics 143 (16), 2015 | 50 | 2015 |
| Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2 JE Sutton, JM Lorenzi, JT Krogel, Q Xiong, S Pannala, S Matera, A Savara ACS Catalysis 8 (6), 5002-5016, 2018 | 49 | 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 | 44 | 2017 |
| Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo JA Santana, JT Krogel, PRC Kent, FA Reboredo The Journal of Chemical Physics 144 (17), 2016 | 40 | 2016 |
| Metal–insulator transition tuned by oxygen vacancy migration across TiO2/VO2 interface Q Lu, C Sohn, G Hu, X Gao, MF Chisholm, I Kylänpää, JT Krogel, ... Scientific Reports 10 (1), 18554, 2020 | 35 | 2020 |
| Modeling the gas flow upstream and in the sampling nozzle of the inductively coupled plasma mass spectrometer via the Direct Simulation Monte Carlo algorithm RL Spencer, J Krogel, J Palmer, A Payne, A Sampson, W Somers, ... Spectrochimica Acta Part B: Atomic Spectroscopy 64 (3), 215-221, 2009 | 35 | 2009 |
| Exascale scientific applications: Scalability and performance portability TP Straatsma, KB Antypas, TJ Williams CRC Press, 2017 | 33 | 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 | 33 | 2016 |
| Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3 JA Santana, JT Krogel, PRC Kent, FA Reboredo The Journal of Chemical Physics 147 (3), 2017 | 31 | 2017 |
| A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3 D Staros, G Hu, J Tiihonen, R Nanguneri, J Krogel, MC Bennett, ... The Journal of Chemical Physics 156 (1), 2022 | 29 | 2022 |
| 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 | 26 | 2020 |
Paul R. C. KentOak Ridge National Laboratory在 ornl.gov 的电子邮件经过验证
