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Jaron T. Krogel
Jaron T. Krogel
Bestätigte E-Mail-Adresse bei ornl.gov
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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
2062018
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
932014
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
702020
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
692016
Nexus: A modular workflow management system for quantum simulation codes
JT Krogel
Computer Physics Communications 198, 154-168, 2016
672016
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
JT Krogel, JA Santana, FA Reboredo
Physical Review B 93 (7), 075143, 2016
612016
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), 164705, 2015
612015
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
462017
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
432017
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), 164710, 2015
412015
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
392018
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
372018
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), 174707, 2016
362016
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
312016
Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3
JA Santana, JT Krogel, PRC Kent, FA Reboredo
The Journal of Chemical Physics 147 (3), 034701, 2017
252017
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
232017
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), 024102, 2017
212017
Stabilization of weak ferromagnetism by strong magnetic response to epitaxial strain in multiferroic BiFeO3
H Dixit, J Hee Lee, JT Krogel, S Okamoto, VR Cooper
Scientific reports 5 (1), 12969, 2015
202015
Relative energies and electronic structures of CoO polymorphs through ab initio diffusion quantum Monte Carlo
K Saritas, JT Krogel, FA Reboredo
Physical Review B 98 (15), 155130, 2018
192018
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