Density Functional Theory III: Frontiers in Functional Development

Presentations

• Recent advances in density functional theory and its application

  ORAL · Invited

  March 20, 2025, 8:00 AM – March 20, 2025, 8:36 AM

  Presenters

  • Kieron Burke

    • University of California, Irvine

  Authors

  • Kieron Burke

    • University of California, Irvine

  View abstract →

• New Submission: Orbital-free density functionals based on real and reciprocal space separation.

  ORAL

  March 20, 2025, 8:36 AM – March 20, 2025, 8:48 AM

  Presenters

  • Bishal Thapa

    • George Mason University, Quantum Science and Engineering Center
    • George Mason University

  Authors

  • Bishal Thapa

    • George Mason University, Quantum Science and Engineering Center
    • George Mason University

  • Igor I Mazin

    • George Mason University
    • George Mason University, Quantum Science and Engineering Center
    • Depertment of Physics and Astronomy, George Mason University; Quantum Science and Engineering Centre, George Mason University

  • Phanish Suryanarayana

    • Georgia Institute of Technology

  • Maria Emelianenko

    • George Mason University

  View abstract →

• Designing computationally efficient Laplacian-based kinetic energy density functionals.

  ORAL

  March 20, 2025, 8:48 AM – March 20, 2025, 9:00 AM

  Presenters

  • Antonio C Cancio

    • Ball State University

  Authors

  • Antonio C Cancio

    • Ball State University

  • Hector Francisco-Rodriguez

    • University of Florida

  • Bishal Thapa

    • George Mason University, Quantum Science and Engineering Center
    • George Mason University

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• Extension of Density-Corrected Density Functional Theory to Solid-State Calculations: Surface Interaction & Molecular Crystal

  ORAL

  March 20, 2025, 9:00 AM – March 20, 2025, 9:12 AM

  Presenters

  • Youngsam Kim

    • Yonsei University
    • Yonsei University, Seoul

  Authors

  • Youngsam Kim

    • Yonsei University
    • Yonsei University, Seoul

  • Kieron Burke

    • University of California, Irvine

  • Eunji Sim

    • Yonsei University
    • Yonsei University, Seoul

  View abstract →

• Eliminating Delocalization Error in Density Functional Theory with Linear Response Localized Orbital Scaling Correction

  ORAL

  March 20, 2025, 9:12 AM – March 20, 2025, 9:24 AM

  Publication: [1] Yichen Fan, Jincheng Yu, Jiayi Du, and Weitao Yang, Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear Response,(Manuscript in preparation)

  Presenters

  • Yichen Fan

    • Duke University

  Authors

  • Yichen Fan

    • Duke University

  • Jincheng Yu

    • Duke University

  • Jiayi Du

    • Duke University

  • Weitao Yang

    • Duke University

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• LSIC Alpha: An Improved Local Scaling of the Perdew-Zunger Self-Interaction Correction

  ORAL

  March 20, 2025, 9:24 AM – March 20, 2025, 9:36 AM

  Presenters

  • Chandra Shahi

    • Tulane University

  Authors

  • Chandra Shahi

    • Tulane University

  • Rohan Maniar

    • Tulane University

  • Jinliang Ning

    • Tulane University

  • Raj K Sah

    • Temple University

  • Juan E Peralta

    • Central Michigan University

  • Koblar A Jackson

    • Central Michigan University

  • John P Perdew

    • Tulane University

  View abstract →

• On the appropriate normalization for approximate density functionals

  ORAL

  March 20, 2025, 9:36 AM – March 20, 2025, 9:48 AM

  Presenters

  • Adam Wasserman

    • Purdue University

  Authors

  • Adam Wasserman

    • Purdue University

  • Adam Clay

    • Purdue University

  • Kiril Datchev

    • Purdue University

  • Kieron Burke

    • University of California, Irvine

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• Abstract Withdrawn

  ORAL · Withdrawn

  March 20, 2025, 9:48 AM – March 20, 2025, 10:00 AM

  View abstract →

• How Semilocal Are Semilocal Density Functional Approximations? —Tackling Self-Interaction Error in One-Electron Systems

  ORAL

  March 20, 2025, 10:00 AM – March 20, 2025, 10:12 AM

  Publication: arXiv preprint arXiv:2410.08887

  Presenters

  • Akilan Ramasamy

    • Tulane University

  Authors

  • Akilan Ramasamy

    • Tulane University

  • LIN HOU

    • Los Alamos National Laboratory (LANL)

  • Jorge D Vega Bazantes

    • Tulane University

  • Tom J Irons

    • University of Nottingham

  • Andrew M Teale

    • University of Nottingham

  • Jianwei Sun

    • Tulane University

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• Foundations of optimal tuning in solids via localized orbitals

  ORAL

  March 20, 2025, 10:12 AM – March 20, 2025, 10:24 AM

  Presenters

  • Guy Ohad

    • Weizmann Institute of Science

  Authors

  • Guy Ohad

    • Weizmann Institute of Science

  • Jeffrey B Neaton

    • Dept. of Physics, UC Berkeley; Materials Sciences Division, LBNL; Kavli Energy NanoScience Institute, UC Berkeley
    • Lawrence Berkeley National Laboratory and UC-Berkeley
    • Lawrence Berkeley National Laboratory

  • Tim Gould

    • Griffith University

  • Leeor Kronik

    • Weizmann Institute of Science

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• Exchange–correlation potential built on the derivative discontinuity of electron density

  ORAL

  March 20, 2025, 10:24 AM – March 20, 2025, 10:36 AM

  Publication: C. Huang, Journal of Chemical Physics, 161, 084103 (2024)

  Presenters

  • Chen Huang

    • Florida State University

  Authors

  • Chen Huang

    • Florida State University

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• Density functionals in a 1-electron reduced density matrix theory framework - toward a solution to the static correlation error

  ORAL

  March 20, 2025, 10:36 AM – March 20, 2025, 10:48 AM

  Publication: The Journal of Physical Chemistry Letters 13 (6), 1382-1388
  Journal of Chemical Theory and Computation 18 (11), 6600-6607
  Physical Review Letters 131 (24), 243003
  Phys. Rev. A 110, L040802
  Manuscript in preparation

  Presenters

  • Daniel Gibney

    • University of Minnesota

  Authors

  • Daniel Gibney

    • University of Minnesota

  • Jan Niklas Boyn

    • University of Minnesota

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• Density Corrected DFT: Dispersion and Dipoles

  ORAL

  March 20, 2025, 10:48 AM – March 20, 2025, 11:00 AM

  Publication: Correcting Dispersion Corrections with Density-Corrected DFT
  Minhyeok Lee, Byeongjae Kim, Mingyu Sim, Mihira Sogal, Youngsam Kim, Hayoung Yu, Kieron Burke, and Eunji Sim
  Journal of Chemical Theory and Computation 2024 20 (16), 7155-7167
  DOI: 10.1021/acs.jctc.4c00689
  

  Presenters

  • Mihira Sogal

    • UC Irvine

  Authors

  • Mihira Sogal

    • UC Irvine

  • Minhyeok Lee

    • Yonsei University

  • Byeongjae Kim

    • Yonsei University

  • Mingyu Sim

    • Yonsei University

  • Youngsam Kim

    • Yonsei University
    • Yonsei University, Seoul

  • Hayoung Yu

    • Yonsei University

  • Kieron Burke

    • University of California, Irvine

  • Eunji Sim

    • Yonsei University
    • Yonsei University, Seoul

  View abstract →