Density Functional Theory IV: Density Functional Approximations

Presentations

• SCAN meta-GGA, strong correlation, symmetry breaking, self-interaction correction, and semi-classical limit in density functional theory: Hidden connections and beneficial synergies

  ORAL · Invited

  March 17, 2026, 3:30 PM – March 17, 2026, 4:06 PM

  Publication: APL Comput. Phys. 1, 010903 (2025)

  Presenters

  • John P Perdew

    • Tulane University

  Authors

  • John P Perdew

    • Tulane University

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• Accurate functional based on generalized gradient approximation satisfying correct constraints

  ORAL

  March 17, 2026, 4:06 PM – March 17, 2026, 4:18 PM

  Publication: M. Benites, A. Rosado, E. Manousakis, Accurate electron correlation energy functional: expansion in the interaction renormalized by the random-phase approximation, Phys. Rev. B 110 (2024) 195151, https://doi.org/10.1103/PhysRevB.110.195151.
  
  A. Rosado, M. Benites, and E. Manousakis, Quantum espresso implementation of the RPA-based functional, Comput. Phys. Commun. 312, 109594 (2025).

  Presenters

  • Angel Rosado

    • Florida State University

  Authors

  • Angel Rosado

    • Florida State University

  • Mario D Benites

    • Florida State University

  • Efstratios Manousakis

    • Florida State University

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• Optimizing kinetic energy functionals for cost-effective de-orbitalized exchange-correlation at the meta-GGA level

  ORAL

  March 17, 2026, 4:18 PM – March 17, 2026, 4:30 PM

  Publication: H Francisco, B Thapa, SB Trickey, AC Cancio, "Performance Improvement of Deorbitalized Exchange-Correlation Functionals" arXiv:2509.00953 (2025).

  Presenters

  • Antonio C Cancio

    • Ball State University

  Authors

  • Antonio C Cancio

    • Ball State University

  • Bishal Thapa

    • George Mason University

  • Hector Isai Francisco Rodriguez

    • University of Florida

  • Samuel B Trickey

    • University of Florida

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• Identifying strong correlation in metals by a DFT calculation

  ORAL

  March 17, 2026, 4:30 PM – March 17, 2026, 4:42 PM

  Presenters

  • Daniel d Rivera

    • Tulane University

  Authors

  • Daniel d Rivera

    • Tulane University

  • Adrienn Ruzsinszky

    • Tulane University

  • Gustavo M. Dalpian

    • Universlty Federal do ABC

  • John P Perdew

    • Tulane University

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• Study of Hydrogen and Chalcogen Bonds in Chalcogen Hydride Dimers with Self-Interaction Corrected Density Functional Theory

  ORAL

  March 17, 2026, 4:42 PM – March 17, 2026, 4:54 PM

  Presenters

  • Anri Karanovich

    • Central Michigan University

  Authors

  • Anri Karanovich

    • Central Michigan University

  • Chandra Shahi

    • Tulane University

  • Adrienn Ruzsinszky

    • Tulane University

  • John P Perdew

    • Tulane University

  • Koblar A Jackson

    • Central Michigan University
    • Department of Physics, Central Michigan University, Mount Pleasant, Michigan 48859, USA

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• Many-electron systems with fractional electron number and spin: exact properties at low and high spin values

  ORAL

  March 17, 2026, 4:54 PM – March 17, 2026, 5:06 PM

  Publication: [1] Yuli Goshen and Eli Kraisler, "Ensemble ground state of a many-electron system with fractional electron number and spin: Piecewise-linearity and flat-plane condition generalized", J. Phys. Chem. Lett. 15, 2337 (2024)
  [2] Yuli Goshen and Eli Kraisler, "Many-electron systems with fractional electron number and spin:
  exact properties above and below the equilibrium total spin value", in preparation.

  Presenters

  • Eli Kraisler

    • Hebrew University of Jerusalem

  Authors

  • Eli Kraisler

    • Hebrew University of Jerusalem

  • Yuli Goshen

    • Hebrew University of Jerusalem

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• A meta-generalized gradient approximation exchange-correlation functional for the electron-photon interaction in strongly coupled light-matter systems

  ORAL

  March 17, 2026, 5:06 PM – March 17, 2026, 5:18 PM

  Presenters

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  Authors

  • Daniel Mejia-Rodriguez

    • Pacific Northwest National Laboratory (PNNL)

  • Niri Govind

    • Pacific Northwest National Laboratory
    • Pacific Northwest National Laboratory (PNNL)
    • PNNL

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• Bridging DFT and ML with Density-Corrected SCAN: Chemical Accuracy for Water from Clusters to Bulk

  ORAL

  March 17, 2026, 5:18 PM – March 17, 2026, 5:30 PM

  Publication: Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism. S. Dasgupta, E. Lambros, J.P. Perdew, F. Paesani. Nat. Commun. 12, 6359 (2021).
  Assessing the interplay between functional-driven and density-driven errors in DFT models of water. E. Palos, E. Lambros, S. Swee, J. Hu, S. Dasgupta, F. Paesani. J. Chem. Theory Comput. 18, 3410 (2022).
  Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water. S. Dasgupta, G. Cassone, F. Paesani, J. Phys. Chem. Lett. 16, 2996 (2025).
  Sub-nanometer confinement suppresses autoionization of water. S. Dasgupta, S. Saha, F. Paesani, J. Am. Chem. Soc. 147, 25167 (2025).

  Presenters

  • Francesco Paesani

    • University of California, San Diego

  Authors

  • Francesco Paesani

    • University of California, San Diego

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• Symmetry breaking tranforms strong to normal correlation and false metals to true insulators

  ORAL

  March 17, 2026, 5:30 PM – March 17, 2026, 5:42 PM

  Publication: [1] Jia-Xin Xiong, Xiuwen Zhang, and Alex Zunger, Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases, Phys. Rev. B 111, 035154 (2025).
  [2] Jia-Xin Xiong, Xiuwen Zhang, and Alex Zunger, Role of magnetic and structural symmetry breaking in forming the Mott insulating gap in Nb3Cl8, Phys. Rev. B 111, 155122 (2025).
  [4] Xiuwen Zhang, Jia-Xin Xiong, and Alex Zunger, Hidden magnetism and split off flat bands in the insulator metal transition in VO2, npj Comput. Mater. 10, 217 (2024).
  [5] John P. Perdew, Adrienn Ruzsinszky, Jianwei Sun, Niraj K. Nepal, and Aaron D. Kaplan, Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories, Proc. Natl. Acad. Sci. 118, e2017850118 (2021).
  [6] Alex Zunger, John P. Perdew, and Jia-Xin Xiong, Symmetry breaking transforms strong to normal correlation and false metals to true insulators, In process.

  Presenters

  • Alex Zunger

    • University of Colorado, Boulder

  Authors

  • Alex Zunger

    • University of Colorado, Boulder

  • John P Perdew

    • Tulane University

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• Effect of the Gradient of the Spin Polarization in Density Functional Approximations

  ORAL

  March 17, 2026, 5:42 PM – March 17, 2026, 5:54 PM

  Presenters

  • Rohan Maniar

    • Tulane University

  Authors

  • Rohan Maniar

    • Tulane University

  • John P Perdew

    • Tulane University

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• Mitigating Self-Interaction Error in Transition-Metal Oxides with Novel r²SCANY@r²SCANX Methods

  ORAL

  March 17, 2026, 5:54 PM – March 17, 2026, 6:06 PM

  Publication: Gopidi, H.R., Zhang, R., Wang, Y., Patra, A., Sun, J., Ruzsinszky, A., Perdew, J.P. and Canepa, P., 2025. Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density. arXiv preprint arXiv:2506.20635.

  Presenters

  • Harshan Reddy Gopidi

    • University of Houston

  Authors

  • Harshan Reddy Gopidi

    • University of Houston

  • Ruiqi Zhang

    • Tulane University

  • Yanyong Wang

    • Tulane University

  • Abhirup Patra

    • Shell International Exploration and Production Inc.

  • Jianwei Sun

    • Tulane University

  • Adrienn Ruzsinszky

    • Tulane University

  • John P Perdew

    • Tulane University

  • Pieremanuele Canepa

    • University of Houston

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• Error propagation in exchange-correlation functionals from machine learned quantities

  ORAL

  March 17, 2026, 6:06 PM – March 17, 2026, 6:18 PM

  Presenters

  • Jaylyn Cielo Umana

    • The Graduate Center, City University of New York; City College of New York; Simons Foundation (Flatiron Institute)

  Authors

  • Jaylyn Cielo Umana

    • The Graduate Center, City University of New York; City College of New York; Simons Foundation (Flatiron Institute)

  • Conor Smith

    • Simons Foundation (Flatiron Institute)

  • Leonardo dos Anjos Cunha

    • Flatiron Institute
    • Simonds Foundation (Flatiron Institute)
    • Simons Foundation (Flatiron Institute)

  • Angel Rubio

    • Max Planck Institute for the Structure & Dynamics of Matter
    • Max Planck Institute for the Structure & Dynamics of Matter; Simons Foundation (Flatiron Institute)

  • Johannes Flick

    • Simons Foundation (Flatiron Institute)
    • City College of New York; The Graduate Center, City University of New York; Simons Foundation (Flatiron Institute)

  View abstract →