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Jaron T. Krogel
Jaron T. Krogel
Staff Scientist, Oak Ridge National Laboratory
Bestätigte E-Mail-Adresse bei ornl.gov
Titel
Zitiert von
Zitiert von
Jahr
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
2622018
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
1042020
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
972014
Nexus: A modular workflow management system for quantum simulation codes
JT Krogel
Computer Physics Communications 198, 154-168, 2016
802016
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
782016
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
JT Krogel, JA Santana, FA Reboredo
Physical Review B 93 (7), 075143, 2016
662016
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
652015
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
482017
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
482015
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
442018
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
442017
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
412018
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
372016
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
342009
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
322016
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
302017
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
292017
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
282020
Quantitative estimation of localization errors of 3d transition metal pseudopotentials in diffusion Monte Carlo
AL Dzubak, JT Krogel, FA Reboredo
The Journal of Chemical Physics 147 (2), 2017
272017
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
JT Krogel, PRC Kent
The Journal of Chemical Physics 146 (24), 2017
242017
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