Density Functional Theory III: Orbital-Free and Materials Modeling

Presentations

• Orbital-free density functional theory powered by machine learning

  Invited-In-person · Invited

  March 17, 2026, 8:00 AM – March 17, 2026, 8:36 AM

  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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• Meta-generalized gradient approximation made in the Hartree gauge

  Oral-In-person

  March 17, 2026, 8:36 AM – March 17, 2026, 8:48 AM

  Presenters

  • Akilan Ramasamy

    • Tulane University

  Authors

  • Akilan Ramasamy

    • Tulane University

  • Yan Oueis

    • Tulane University

  • James Furness

    • Tulane University

  • Jamin Kidd

    • Tulane University

  • Timo Lebeda

    • Tulane University

  • Jianwei Sun

    • Tulane University

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• A Wannier-first approach to chiral periodic systems

  Oral-In-person

  March 17, 2026, 8:48 AM – March 17, 2026, 9:00 AM

  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

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• Improving Performance by Removing Orbitals

  Oral-In-person

  March 17, 2026, 9:00 AM – March 17, 2026, 9:12 AM

  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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• Defect Formation Energies in Metals and Semiconductors made comprehensible

  Oral-In-person

  March 17, 2026, 9:12 AM – March 17, 2026, 9:24 AM

  Presenters

  • Jorge Vega Bazantes

    • Tulane University

  Authors

  • Jorge Vega Bazantes

    • Tulane University

  • Timo Lebeda

    • Tulane University

  • Ruiqi Zhang

    • Tulane University

  • Akilan Ramasamy

    • Tulane University

  • Jianwei Sun

    • Tulane University

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• Electronic structure-inspired multiphysics modeling of complex dynamical processes

  Invited-In-person · Invited

  March 17, 2026, 9:24 AM – March 17, 2026, 10:00 AM

  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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• Density Functionalizing QM/MM Delivers Chemically Accurate Models

  Oral-In-person

  March 17, 2026, 10:00 AM – March 17, 2026, 10:12 AM

  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

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• Machine Learning Excited State Potential Energy Surfaces of Solvated Nile Red with ESTEEM

  Oral-In-person

  March 17, 2026, 10:12 AM – March 17, 2026, 10:24 AM

  Publication: 1.) J. Eller and N. D. M. Hine, arXiv:2510.19088.

  Presenters

  • Jacob Eller

    • University of Warwick

  Authors

  • Jacob Eller

    • University of Warwick

  • Nicholas Hine

    • University of Warwick

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• Abstract Withdrawn

  Withdrawn

  March 17, 2026, 10:24 AM – March 17, 2026, 10:36 AM

  View abstract →

• A High-Throughput Wannierization Workflow for Predicting Functional Properties of Materials.

  Oral-In-person

  March 17, 2026, 10:36 AM – March 17, 2026, 10:48 AM

  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

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• A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals

  Oral-In-person

  March 17, 2026, 10:48 AM – March 17, 2026, 11:00 AM

  Presenters

  • Wentao Zhang

    • Duke University

  Authors

  • Wentao Zhang

    • Duke University

  • Rundong Zhao

    • Beihang University

  • Volker Blum

    • Duke University

  View abstract →