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Jaron T. Krogel
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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
2912018
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
1192020
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
992014
Nexus: A modular workflow management system for quantum simulation codes
JT Krogel
Computer Physics Communications 198, 154-168, 2016
872016
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
792016
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
JT Krogel, JA Santana, FA Reboredo
Physical Review B 93 (7), 075143, 2016
682016
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
662015
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
522017
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
512018
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
502015
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
492018
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
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
402016
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
352020
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
352009
Exascale scientific applications: Scalability and performance portability
TP Straatsma, KB Antypas, TJ Williams
CRC Press, 2017
332017
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
332016
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
312017
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
292022
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
262020
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