Krogel JT - Search Results

1

Putting error bars on density functional theory.

Yuk SF, Sargin I, Meyer N, Krogel JT, Beckman SP, Cooper VR. Yuk SF, et al. Among authors: krogel jt. Sci Rep. 2024 Aug 30;14(1):20219. doi: 10.1038/s41598-024-69194-w. Sci Rep. 2024. PMID: 39215027 Free PMC article.

2

Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction.

Shin H, Gasperich K, Rojas T, Ngo AT, Krogel JT, Benali A. Shin H, et al. Among authors: krogel jt. J Chem Theory Comput. 2024 Aug 30. doi: 10.1021/acs.jctc.4c00335. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39213586

3

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories.

Iyer GR, Whelpley N, Tiihonen J, Kent PRC, Krogel JT, Rubenstein BM. Iyer GR, et al. Among authors: krogel jt. J Chem Theory Comput. 2024 Sep 10;20(17):7416-7429. doi: 10.1021/acs.jctc.4c00214. Epub 2024 Aug 22. J Chem Theory Comput. 2024. PMID: 39172163

4

Enhanced Twist-Averaging Technique for Magnetic Metals: Applications Using Quantum Monte Carlo.

Annaberdiyev A, Ganesh P, Krogel JT. Annaberdiyev A, et al. Among authors: krogel jt. J Chem Theory Comput. 2024 Apr 9;20(7):2786-2797. doi: 10.1021/acs.jctc.4c00058. Epub 2024 Mar 18. J Chem Theory Comput. 2024. PMID: 38498904

5

Predictions of delafossite-hosted honeycomb and kagome phases.

Krogel JT, Ichibha T, Saritas K, Yoon M, Reboredo FA. Krogel JT, et al. Phys Chem Chem Phys. 2024 Mar 6;26(10):8327-8333. doi: 10.1039/d3cp04039a. Phys Chem Chem Phys. 2024. PMID: 38391147

6

DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO₂ and AgNi_1-xCo_xO₂ delafossite.

Shin H, Ganesh P, Kent PRC, Benali A, Bhattacharya A, Lee HN, Heinonen O, Krogel JT. Shin H, et al. Among authors: krogel jt. Phys Chem Chem Phys. 2024 Feb 22;26(8):6967-6976. doi: 10.1039/d3cp03477a. Phys Chem Chem Phys. 2024. PMID: 38334756

7

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method.

Ichibha T, Nikaido Y, Bennett MC, Krogel JT, Hongo K, Maezono R, Reboredo FA. Ichibha T, et al. Among authors: krogel jt. J Chem Phys. 2023 Oct 28;159(16):164114. doi: 10.1063/5.0175381. J Chem Phys. 2023. PMID: 37888761

8

Stacking Faults and Topological Properties in MnBi₂Te₄: Reconciling Gapped and Gapless States.

Ahn J, Kang SH, Yoon M, Ganesh P, Krogel JT. Ahn J, et al. Among authors: krogel jt. J Phys Chem Lett. 2023 Oct 12;14(40):9052-9059. doi: 10.1021/acs.jpclett.3c01939. Epub 2023 Oct 2. J Phys Chem Lett. 2023. PMID: 37782759

9

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state.

Reboredo FA, Kent PRC, Krogel JT. Reboredo FA, et al. Among authors: krogel jt. J Chem Phys. 2023 Sep 21;159(11):114118. doi: 10.1063/5.0155513. J Chem Phys. 2023. PMID: 37724730

10

Emergent Magnetism with Continuous Control in the Ultrahigh-Conductivity Layered Oxide PdCoO₂.

Brahlek M, Mazza AR, Annaberdiyev A, Chilcote M, Rimal G, Halász GB, Pham A, Pai YY, Krogel JT, Lapano J, Lawrie BJ, Eres G, McChesney J, Prokscha T, Suter A, Oh S, Freeland JW, Cao Y, Gardner JS, Salman Z, Moore RG, Ganesh P, Ward TZ. Brahlek M, et al. Among authors: krogel jt. Nano Lett. 2023 Aug 23;23(16):7279-7287. doi: 10.1021/acs.nanolett.3c01065. Epub 2023 Aug 1. Nano Lett. 2023. PMID: 37527431

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