Search Results - "Krogel JT"

Many-Body Benchmark of Electronic Charge and Spin Densities for Li1-xNiO2.

Authors: Ghaffar A Zhang S Wan LF et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2026 May 12; Vol. 22 (9), pp. 4346-4357. Date of Electronic Publication: 2026 Apr 20.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

Assessing orbital optimization in variational and diffusion Monte Carlo.

Authors: Melton CA Krogel JT

Source: The Journal of chemical physics [J Chem Phys] 2026 Apr 28; Vol. 164 (16).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Multireference diffusion Monte Carlo reaches 2D materials.

Authors: Spanedda N Benali A Reboredo FA et al.

Source: Scientific reports [Sci Rep] 2025 Sep 26; Vol. 15 (1), pp. 32984. Date of Electronic Publication: 2025 Sep 26.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE; PubMed not MEDLINE

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.

Authors: Della Pia F Shi BX Al-Hamdani YS et al.

Source: The Journal of chemical physics [J Chem Phys] 2025 Sep 14; Vol. 163 (10).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Surrogate optimization of variational quantum circuits.

Authors: Gustafson EJ Tiihonen J Chamaki D et al.

Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2025 Sep 09; Vol. 122 (36), pp. e2408530122. Date of Electronic Publication: 2025 Sep 02.

Publication Type: Journal Article

Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE; PubMed not MEDLINE

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo.

Authors: Lopez A Melton CA Ahn J et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2025 Aug 12; Vol. 21 (15), pp. 7485-7494. Date of Electronic Publication: 2025 Jul 21.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe2 with Charge Density Wave States.

Authors: Wines D Ibrahim A Gudibandla N et al.

Source: ACS nano [ACS Nano] 2025 Mar 18; Vol. 19 (10), pp. 9925-9935. Date of Electronic Publication: 2025 Mar 07.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101313589 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1936-086X (Electronic) Linking ISSN: 19360851 NLM ISO Abbreviation: ACS Nano Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Iyer GR Whelpley N Tiihonen J et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Sep 10; Vol. 20 (17), pp. 7416-7429. Date of Electronic Publication: 2024 Aug 22.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Shin H Gasperich K Rojas T et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Aug 30. Date of Electronic Publication: 2024 Aug 30.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE

Putting error bars on density functional theory.

Authors: Yuk SF Sargin I Meyer N et al.

Source: Scientific reports [Sci Rep] 2024 Aug 30; Vol. 14 (1), pp. 20219. Date of Electronic Publication: 2024 Aug 30.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Annaberdiyev A Ganesh P Krogel JT

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Apr 09; Vol. 20 (7), pp. 2786-2797. Date of Electronic Publication: 2024 Mar 18.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE

Predictions of delafossite-hosted honeycomb and kagome phases.

Authors: Krogel JT Ichibha T Saritas K et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Mar 06; Vol. 26 (10), pp. 8327-8333. Date of Electronic Publication: 2024 Mar 06.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

DFT+U and quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1-xCoxO2 delafossite.

Authors: Shin H Ganesh P Kent PRC et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Feb 22; Vol. 26 (8), pp. 6967-6976. Date of Electronic Publication: 2024 Feb 22.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Ichibha T Nikaido Y Bennett MC et al.

Source: The Journal of chemical physics [J Chem Phys] 2023 Oct 28; Vol. 159 (16).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Ahn J Kang SH Yoon M et al.

Source: The journal of physical chemistry letters [J Phys Chem Lett] 2023 Oct 12; Vol. 14 (40), pp. 9052-9059. Date of Electronic Publication: 2023 Oct 02.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Reboredo FA Kent PRC Krogel JT

Source: The Journal of chemical physics [J Chem Phys] 2023 Sep 21; Vol. 159 (11).

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

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

Authors: Brahlek M Mazza AR Annaberdiyev A et al.

Source: Nano letters [Nano Lett] 2023 Aug 23; Vol. 23 (16), pp. 7279-7287. Date of Electronic Publication: 2023 Aug 01.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101088070 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1530-6992 (Electronic) Linking ISSN: 15306984 NLM ISO Abbreviation: Nano Lett Subsets: MEDLINE; PubMed not MEDLINE

Existence of La-site antisite defects in [Formula: see text] ([Formula: see text], Fe, and Co) predicted with many-body diffusion quantum Monte Carlo.

Authors: Ichibha T Saritas K Krogel JT et al.

Source: Scientific reports [Sci Rep] 2023 Apr 25; Vol. 13 (1), pp. 6703. Date of Electronic Publication: 2023 Apr 25.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE; PubMed not MEDLINE

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe2.

Authors: Wines D Tiihonen J Saritas K et al.

Source: The journal of physical chemistry letters [J Phys Chem Lett] 2023 Apr 13; Vol. 14 (14), pp. 3553-3560. Date of Electronic Publication: 2023 Apr 05.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE; PubMed not MEDLINE

Toward DMC Accuracy Across Chemical Space with Scalable Δ-QML.

Authors: Huang B von Lilienfeld OA Krogel JT et al.

Source: Journal of chemical theory and computation [J Chem Theory Comput] 2023 Mar 28; Vol. 19 (6), pp. 1711-1721. Date of Electronic Publication: 2023 Mar 01.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE