Density Functional Theory VI: Performance Assessment and Improvement

Presentations

• Some recent results on assessing and developing density functionals

  ORAL · Invited

  March 21, 2025, 11:00 AM – March 21, 2025, 11:36 AM

  Presenters

  • Martin P Head-Gordon

    University of California, Berkeley

  Authors

  • Martin P Head-Gordon

    University of California, Berkeley

  View abstract →

• Improving Density Functional Theory for weakly bonded systems via the Møller-Plesset Adiabatic Connection

  ORAL

  March 21, 2025, 11:36 AM – March 21, 2025, 11:48 AM

  Publication: [1] T. J. Daas, E. Fabiano, F. Della Sala, P. Gori-Giorgi, S. Vuckovic, J. Phys. Chem.<br>Lett., 12, 4867-4875 (2021)<br>[2] M. Seidl, S. Giarrusso, S. Vuckovic, E. Fabiano, P. Gori-Giorgi, J. Chem. Phys., 149,<br>(2018)<br>[3] T. J. Daas, J. Grossi, S. Vuckovic, Z. Musslimani, D. Kooi, M. Seidl, K. Giesbertz, P.<br>Gori-Giorgi, J. Chem. Phys., 153, (2020)<br>[4] K. J. Daas, D. P. Kooi, N. C. Peters, E. Fabiano, F. Della Sala, P. Gori-Giorgi, S.<br>Vuckovic, J. Phys. Chem. Lett., 14 (38), 8448–8459 (2023)

  Presenters

  • Kimberly J Daas

    University of California Irvine

  Authors

  • Kimberly J Daas

    University of California Irvine

  • Derk P Kooi

    Vrije Universiteit Amsterdam

  • Nina C Peters

    Vrije Universiteit Amsterdam

  • Eduardo Fabiano

    CNR-IMM

  • Fabio Della Sala

    CNR-IMM

  • Paola Gori-Giorgi

    Vrije Universiteit Amsterdam

  • Stefan Vuckovic

    University of Fribourg-Perolles

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• A Benchmark of the FHI-aims Density Functional Theory Code on the A64FX and GRACE Processors on the Ookami Testbed

  ORAL

  March 21, 2025, 11:48 AM – March 21, 2025, 12:00 PM

  Presenters

  • Dana O'Connor

    Pittsburgh Supercomputing Center

  Authors

  • Dana O'Connor

    Pittsburgh Supercomputing Center

  • Paola Buitrago

    Pittsburgh Supercomputing Center

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• Subtle symmetry breaking in EuB₆ under pressure

  ORAL

  March 21, 2025, 12:00 PM – March 21, 2025, 12:12 PM

  Presenters

  • Daniel d Rivera

    Institute of Physics - University of Sao Paulo

  Authors

  • Daniel d Rivera

    Institute of Physics - University of Sao Paulo

  • Fernando P Sabino

    University of São Paulo

  • Adrienn Ruzsinszky

    Tulane University

  • John P. P Perdew

    Tulane University

  • Gustavo M. Dalpian

    Universlty Federal do ABC

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• Does Hartree-Fock density functional theory work through error cancellation for the interaction energies of halogen and chalcogen bonded systems?

  ORAL

  March 21, 2025, 12:12 PM – March 21, 2025, 12:24 PM

  Presenters

  • Niraj Pangeni

    Tulane University

  Authors

  • Niraj Pangeni

    Tulane University

  • Chandra Shahi

    Tulane University

  • Bikash S Kanungo

    University of Michigan

  • Vikram Gavini

    University of Michigan

  • John P Perdew

    Tulane University

  • Adrienn Ruzsinszky

    Tulane University

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• Ionization energy: sd transfer error and Perdew-Zunger self-interaction correction energy penalty in 3d atoms

  ORAL

  March 21, 2025, 12:24 PM – March 21, 2025, 12:36 PM

  Publication: The manuscript has been submitted to The Proceedings of the National Academy of Sciences. A preprint is available on arXiv under the identifier arXiv:2409.07438.

  Presenters

  • Rohan Maniar

    Tulane University

  Authors

  • Rohan Maniar

    Tulane University

  • Priyanka Bholanath Shukla

    University of Pittsburgh

  • Karl Johnson

    University of Pittsburgh

  • Koblar A Jackson

    Central Michigan University

  • John P Perdew

    Tulane University

  View abstract →

• Critical Analysis of Ion--Water Interactions within Density Functional Theory and the Møller–Plesset Adiabatic Connection

  ORAL

  March 21, 2025, 12:36 PM – March 21, 2025, 12:48 PM

  Publication: 1. Critical Analysis of Ion-Water Interactions within Møller–Plesset Adiabatic Connection Theory (In preparation for submission)<br>2. Understanding and Addressing Abnormal Non-Covalent Interactions in Density Functional Theory (In preparation for submission)

  Presenters

  • Etienne Palos

    University of California, San Diego , University of Fribourg

  Authors

  • Etienne Palos

    University of California, San Diego , University of Fribourg

  • Heng Zhao

    University of Fribourg

  • Francesco Paesani

    University of California, San Diego

  • Stefan Vuckovic

    University of Fribourg-Perolles

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• Assessment of Density Functional Theory Methods on Bulk and Electronic Properties of β-NiOOH Structural Models

  ORAL

  March 21, 2025, 12:48 PM – March 21, 2025, 1:00 PM

  Presenters

  • Jing Lian Ng

    University of Texas at Austin

  Authors

  • Jing Lian Ng

    University of Texas at Austin

  • Wennie Wang

    University of Texas at Austin

  View abstract →

• First-Principles Studies Of Complex Materials With Defects Using Advanced Density Functionals

  ORAL

  March 21, 2025, 1:00 PM – March 21, 2025, 1:12 PM

  Publication: [1] Sun, Jianwei, Adrienn Ruzsinszky, and John P. Perdew. "Strongly constrained and appropriately normed semilocal density functional." Physical review letters 115.3 (2015): 036402.<br><br>[2] Furness, James W., et al. "Accurate and numerically efficient r2SCAN meta-generalized gradient approximation." The journal of physical chemistry letters 11.19 (2020): 8208-8215.<br><br>[3] Lebeda, Timo, Thilo Aschebrock, and Stephan Kümmel. "Balancing the Contributions to the Gradient Expansion: Accurate Binding and Band Gaps with a Nonempirical Meta-GGA." Physical Review Letters 133.13 (2024): 136402.

  Presenters

  • Jorge D Vega Bazantes

    Tulane University

  Authors

  • Jorge D Vega Bazantes

    Tulane University

  • Timo Lebeda

    University of Bayreuth

  • Ruiqi Zhang

    Tulane University

  • Jianwei Sun

    Tulane University

  View abstract →

• Making density functional theory accurate for non-covalent interactions involving ionic system

  ORAL

  March 21, 2025, 1:12 PM – March 21, 2025, 1:24 PM

  Presenters

  • Heng Zhao

    University of Fribourg-Perolles

  Authors

  • Heng Zhao

    University of Fribourg-Perolles

  • Stefan Vuckovic

    University of Fribourg-Perolles

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• An assessment of numerical behaviors of the r²SCAN exchange-correlation functional

  ORAL

  March 21, 2025, 1:24 PM – March 21, 2025, 1:36 PM

  Presenters

  • Natalie W Holzwarth

    Wake Forest University

  Authors

  • Natalie W Holzwarth

    Wake Forest University

  • Marc Torrent

    CEA de Bruyeres-le-Chatel

  View abstract →

• Visualizing Orbital-Free Models of the Kinetic Energy Density in Solids

  ORAL

  March 21, 2025, 1:36 PM – March 21, 2025, 1:48 PM

  Presenters

  • Daniel Joseph Noble

    Ball State University

  Authors

  • Daniel Joseph Noble

    Ball State University

  • Antonio C Cancio

    Ball State University

  View abstract →

• Assessing and Amending Unphysical Potential Energy Surfaces in the D3 and D4 Dispersion Correction Models

  ORAL

  March 21, 2025, 1:48 PM – March 21, 2025, 2:00 PM

  Publication: 1) Nikolay V. Tkachenko, Linus Bjarne Dittmer, Rebecca Tomann, Martin Head-Gordon "Smooth Dispersion Is Physically Appropriate: Assessing and Amending the D4 Dispersion Model" J. Phys. Chem. Lett. 2024, doi: 10.1021/acs.jpclett.4c02653<br>2) Nikolay V. Tkachenko, Martin Head-Gordon, "Smoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model", J. Chem. Theory Comput. 2024, doi: 10.1021/acs.jctc.4c01105

  Presenters

  • Nikolay Tkachenko

    University of California Berkeley, University of California, Berkeley

  Authors

  • Nikolay Tkachenko

    University of California Berkeley, University of California, Berkeley

  • Martin P Head-Gordon

    University of California, Berkeley

  View abstract →