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
307 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
128 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
101 2014 Nexus: A modular workflow management system for quantum simulation codes JT Krogel
Computer Physics Communications 198, 154-168, 2016
89 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
80 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
67 2015 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
54 2018 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
54 2017 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
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
51 2015 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
45 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
37 2020 Exascale scientific applications: Scalability and performance portability TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
36 2017 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 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 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
32 2022 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 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
27 2020 
Paul R. C. KentOak Ridge National LaboratoryBestätigte E-Mail-Adresse bei ornl.gov
