Density Functional Theory III: Orbital-Free and Materials Modeling

FOCUS · MAR-F71 · ID: MAR-F71

Presentations

  • Invited-In-person · Invited

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    Publication: Remme et al. "Stable and accurate orbital-free density functional theory powered by machine learning." Journal of the American Chemical Society (2025). https://pubs.acs.org/doi/abs/10.1021/jacs.5c06219

    Presenters

    • Fred Hamprecht

      • IWR, Heidelberg University

    Authors

    • Fred Hamprecht

      • IWR, Heidelberg University

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  • Oral-In-person

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    Presenters

    • Yashpal Singh

      • Central Michigan University

    Authors

    • Yashpal Singh

      • Central Michigan University

    • Juan Peralta

      • Central Michigan University

    • Mark Pederson

      • University of Texas at El Paso

    • Koblar Jackson

      • Central Michigan University

    View abstract →

  • Oral-In-person

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    Publication: See below about publication status

    Presenters

    • Samuel Trickey

      • University of Florida

    Authors

    • Samuel Trickey

      • University of Florida

    • Hector Francisco Rodriguez

      • University of Florida

    • Antonio Cancio

      • Ball State University

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  • Invited-In-person · Invited

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    Publication: 1. Vidushi Sharma and Alexander J. White, "Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma," Phys. Rev. Lett. 134, 095102, https://doi.org/10.1103/PhysRevLett.134.095102.

    2. Vidushi Sharma, Lee A. Collins, and Alexander J. White, "Mixed Stochastic-Deterministic Density Functional Theoretic Decomposition of Kubo-Greenwood Conductivities in the Projector Augmented Wave Formalism," arXiv:2510.03388 [physics.chem-ph], https://doi.org/10.48550/arXiv.2510.03388.

    3. Vidushi Sharma, Mark Martirez, and Emily A. Carter, "Electrocatalytic CO2 reduction on Cu(111) surfaces with defects via Density Functional Embedding Theory and Correlated Wavefunction Theory", to appear.

    Presenters

    • Vidushi Sharma

      • Princeton Plasma Physics Laboratory (PPPL)

    Authors

    • Vidushi Sharma

      • Princeton Plasma Physics Laboratory (PPPL)

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  • Oral-In-person

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    Publication: Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems, Jessica Martinez B., X. Chen, X. Shao, M. Riera, O.Andreussi, F. Paesani and M. Pavanello, JCTC, ASAP (2025)

    Presenters

    • Michele Pavanello

      • Rutgers University - Newark

    Authors

    • Michele Pavanello

      • Rutgers University - Newark

    • Jessica A. Martinez B.

      • Rutgers University - Newark

    • Xin Chen

    • Marc Riera

    • Xuecheng Shao

      • Rutgers University - Newark

    • Oliviero Andreussi

    • Francesco Paesani

      • University of California, San Diego

    View abstract →

  • Oral-In-person · Withdrawn

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    Publication: [1] A. Giri, C. Shahi, A. Ruzsinszky, Isostructural α-γ phase transition in cerium from the perspective of meta-generalized gradient approximations, Phys. Rev. B 112, 125115 (2025)
    [2] J.W. Furness, A.D. Kaplan, J. Ning, J.P Perdew and J. Sun, Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation, J. Phys. Chem. Lett. 11, 8208 (2020)

    Presenters

    • Adrienn Ruzsinszky

      • Tulane University

    Authors

    • Adrienn Ruzsinszky

      • Tulane University

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  • Oral-In-person

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    Publication: Fang, Z., Hsu, TW. & Yan, Q. Dataset of tensorial optical and transport properties of materials from the Wannier function method. Sci Data 12, 1092 (2025). https://doi.org/10.1038/s41597-025-05396-9

    Presenters

    • Zhenyao Fang

      • Northeastern University

    Authors

    • Zhenyao Fang

      • Northeastern University

    • Qimin Yan

      • Northeastern University

    • Ting-Wei Hsu

    View abstract →