Year |
Citation |
Score |
2024 |
Shin H, Ganesh P, Kent PRC, Benali A, Bhattacharya A, Lee HN, Heinonen O, Krogel JT. DFT+ and quantum Monte Carlo study of electronic and optical properties of AgNiO and AgNiCoO delafossite. Physical Chemistry Chemical Physics : Pccp. PMID 38334756 DOI: 10.1039/d3cp03477a |
0.444 |
|
2023 |
Reboredo FA, Kent PRC, Krogel JT. Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state. The Journal of Chemical Physics. 159. PMID 37724730 DOI: 10.1063/5.0155513 |
0.343 |
|
2023 |
Huang B, von Lilienfeld OA, Krogel JT, Benali A. Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML. Journal of Chemical Theory and Computation. PMID 36857531 DOI: 10.1021/acs.jctc.2c01058 |
0.531 |
|
2022 |
Ryczko K, Krogel JT, Tamblyn I. Machine Learning Diffusion Monte Carlo Energies. Journal of Chemical Theory and Computation. PMID 36317712 DOI: 10.1021/acs.jctc.2c00483 |
0.305 |
|
2022 |
Wang G, Kincaid B, Zhou H, Annaberdiyev A, Bennett MC, Krogel JT, Mitas L. A new generation of effective core potentials from correlated and spin-orbit calculations: Selected heavy elements. The Journal of Chemical Physics. 157: 054101. PMID 35933201 DOI: 10.1063/5.0087300 |
0.352 |
|
2022 |
Tiihonen J, Kent PRC, Krogel JT. Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories. The Journal of Chemical Physics. 156: 054104. PMID 35135277 DOI: 10.1063/5.0079046 |
0.502 |
|
2022 |
Bennett MC, Reboredo FA, Mitas L, Krogel JT. High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method. Journal of Chemical Theory and Computation. 18: 828-839. PMID 35001633 DOI: 10.1021/acs.jctc.1c00992 |
0.517 |
|
2021 |
Tiihonen J, Clay RC, Krogel JT. Toward quantum Monte Carlo forces on heavier ions: Scaling properties. The Journal of Chemical Physics. 154: 204111. PMID 34241166 DOI: 10.1063/5.0052266 |
0.343 |
|
2020 |
Krogel JT, Yuk SF, Kent PRC, Cooper VR. Perspectives on van der Waals Density Functionals: The Case of TiS. The Journal of Physical Chemistry. A. PMID 33190498 DOI: 10.1021/acs.jpca.0c05973 |
0.348 |
|
2020 |
Krogel JT, Reboredo FA. Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo. The Journal of Chemical Physics. 153: 104111. PMID 32933304 DOI: 10.1063/5.0016778 |
0.314 |
|
2020 |
Kent PRC, Annaberdiyev A, Benali A, Bennett MC, Landinez Borda EJ, Doak P, Hao H, Jordan KD, Krogel JT, Kylänpää I, Lee J, Luo Y, Malone FD, Melton CA, Mitas L, et al. QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo. The Journal of Chemical Physics. 152: 174105. PMID 32384844 DOI: 10.1063/5.0004860 |
0.625 |
|
2019 |
Santana JA, Krogel JT, Okamoto S, Reboredo FA. Electron Confinement and Magnetism of (LaTiO)/(SrTiO) Heterostructure: A Diffusion Quantum Monte Carlo Study. Journal of Chemical Theory and Computation. PMID 31841632 DOI: 10.1021/acs.jctc.9b00678 |
0.474 |
|
2017 |
Santana JA, Mishra R, Krogel JT, Borisevich AY, Kent PRC, Pantelides ST, Reboredo FA. Quantum many-body effects in defective transition-metal-oxide superlattices. Journal of Chemical Theory and Computation. PMID 28933845 DOI: 10.1021/Acs.Jctc.7B00483 |
0.385 |
|
2017 |
Santana JA, Krogel JT, Kent PRC, Reboredo FA. Diffusion quantum Monte Carlo calculations of SrFeO3 and LaFeO3. The Journal of Chemical Physics. 147: 034701. PMID 28734312 DOI: 10.1063/1.4994083 |
0.423 |
|
2017 |
Krogel JT, Kent PRC. Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo. The Journal of Chemical Physics. 146: 244101. PMID 28668053 DOI: 10.1063/1.4986951 |
0.333 |
|
2016 |
Benali A, Shulenburger L, Krogel JT, Zhong X, Kent PR, Heinonen O. Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti4O7 Magnéli phase. Physical Chemistry Chemical Physics : Pccp. PMID 27334262 DOI: 10.1039/C6Cp02067D |
0.353 |
|
2016 |
Santana JA, Krogel JT, Kent PR, Reboredo FA. Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo. The Journal of Chemical Physics. 144: 174707. PMID 27155647 DOI: 10.1063/1.4947569 |
0.424 |
|
2016 |
Krogel JT, Santana JA, Reboredo FA. Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Physical Review B - Condensed Matter and Materials Physics. 93. DOI: 10.1103/PhysRevB.93.075143 |
0.507 |
|
2016 |
Krogel JT. Nexus: A modular workflow management system for quantum simulation codes Computer Physics Communications. 198: 154-168. DOI: 10.1016/j.cpc.2015.08.012 |
0.457 |
|
2015 |
Mitra C, Krogel JT, Santana JA, Reboredo FA. Many-body ab initio diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO. The Journal of Chemical Physics. 143: 164710. PMID 26520546 DOI: 10.1063/1.4934262 |
0.432 |
|
2015 |
Yang Y, Kylänpää I, Tubman NM, Krogel JT, Hammes-Schiffer S, Ceperley DM. How large are nonadiabatic effects in atomic and diatomic systems? The Journal of Chemical Physics. 143: 124308. PMID 26429012 DOI: 10.1063/1.4931667 |
0.364 |
|
2015 |
Santana JA, Krogel JT, Kim J, Kent PR, Reboredo FA. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo. The Journal of Chemical Physics. 142: 164705. PMID 25933782 DOI: 10.1063/1.4919242 |
0.31 |
|
2014 |
Foyevtsova K, Krogel JT, Kim J, Kent PRC, Dagotto E, Reboredo FA. Ab Initio Quantum Monte Carlo calculations of Spin superexchange in cuprates: The benchmarking case of Ca2CuO3 Physical Review X. 4. DOI: 10.1103/Physrevx.4.031003 |
0.405 |
|
2014 |
Krogel JT, Kim J, Reboredo FA. Energy density matrix formalism for interacting quantum systems: Quantum Monte Carlo study Physical Review B - Condensed Matter and Materials Physics. 90. DOI: 10.1103/Physrevb.90.035125 |
0.327 |
|
2013 |
Krogel JT, Yu M, Kim J, Ceperley DM. Quantum energy density: Improved efficiency for quantum Monte Carlo calculations Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035137 |
0.39 |
|
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