Density Functional Theory VI: Limits of DFT and Beyond
FOCUS · MAR-M71 · ID: MAR-M71
Presentations
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Development in Functional Approximations and in Theory for Excited States
Invited-In-person · Invited
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Publication: (1) Yang, W.; Ayers, P. W. Foundation for the {\Delta}SCF Approach in Density Functional Theory. arXiv March 7, 2024. https://doi.org/10.48550/arXiv.2403.04604.
(2) Yang, W.; Fan, Y. Fractional Charges, Linear Conditions and Chemical Potentials for Excited States in $\Delta SCF$ Theory. arXiv August 18, 2024. https://doi.org/10.48550/arXiv.2408.08443.
(3) Yang, W.; Fan, Y. Orbital Energies Are Chemical Potentials in Ground-State Density Functional Theory and Excited-State $\Delta$SCF Theory. arXiv August 19, 2024. https://doi.org/10.48550/arXiv.2408.10059.
(4) Williams, J. Z.; Yang, W. Localized Orbital Scaling Correction with Linear Response in Materials. arXiv June 12, 2024. https://doi.org/10.48550/arXiv.2406.07351.
(5) Yu, J.; Mei, Y.; Chen, Z.; Yang, W. Accurate Prediction of Core Level Binding Energies from Ground-State Density Functional Calculations: The Importance of Localization and Screening. arXiv June 10, 2024. https://doi.org/10.48550/arXiv.2406.06345.
(6) Li, C.; Zheng, X.; Su, N. Q.; Yang, W. Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations. National Science Review 2018, 5 (2), 203–215. https://doi.org/10.1093/nsr/nwx111.
(7) Mei, Y.; Li, C.; Su, N. Q.; Yang, W. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations. J. Phys. Chem. A 2019, 123 (3), 666–673. https://doi.org/10/gfskbb.Presenters
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Weitao Yang
- Duke University
Authors
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Weitao Yang
- Duke University
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Harmonium as a Benchmark for DFA Energies in the Classical Limit
Oral-In-person
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Presenters
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Cody Woods
- Tulane University
Authors
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Cody Woods
- Tulane University
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Yunzhi Li
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Wenqing Yao
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John Perdew
- Tulane University
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Information encoding in spherical DFT
Oral-In-person · Withdrawn
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Publication: Sol Samuels, Chance M. Baxter, and Susan R. Atlas. Information encoding in spherical DFT. arXiv:2507.00987 [physics.chem-ph] (2025).
Presenters
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Susan Atlas
- University of New Mexico
Authors
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Susan Atlas
- University of New Mexico
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Sol Samuels
- University of New Mexico
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Chance Baxter
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Understanding the Success of Density-Corrected DFT for Dipole Moments
Oral-In-person
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Publication: 1. Kim S, Lee D-G, Kim G, Kim Y, Sogal M, Crisostomo S, et al. Analyzing density-driven errors: Principles and pitfalls. ChemRxiv. 2025; doi:10.26434/chemrxiv-2025-18txc This content is a preprint and has not been peer-reviewed.
Presenters
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Mihira Sogal
- UC Irvine
Authors
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Mihira Sogal
- UC Irvine
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Kieron Burke
- University of California, Irvine
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Analyzing correlation effects through a two-legged approximation of the upside-down adiabatic connection
Oral-In-person
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Presenters
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Sage Gorney
- University of California, Merced
Authors
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Sage Gorney
- University of California, Merced
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Vincent Martinetto
- University of California, Merced
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Aurora Pribram-Jones
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Reducing Functional- and Density-Driven Errors with r<sup>2</sup>SCANX@r<sup>2</sup>SCANY
Oral-In-person
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Presenters
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Chandra Shahi
- Tulane University
Authors
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Chandra Shahi
- Tulane University
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Ashesh Giri
- Tulane University
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Niraj Pangeni
- Tulane University
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Adrienn Ruzsinszky
- Tulane University
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John Perdew
- Tulane University
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Error decomposition in dissociation processes: a density functional ensemble perspective
Oral-In-person · Withdrawn
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Presenters
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Tamar Stein
- Hebrew University of Jerusalem
Authors
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Tamar Stein
- Hebrew University of Jerusalem
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Application of Potential Functional Theory to Fermions Confined by a Mexican-hat Potential
Oral-In-person
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Presenters
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Jeremy Redd
- Utah Valley University
Authors
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Jeremy Redd
- Utah Valley University
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Antonio Cancio
- Ball State University
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Generalized Perturbative Singles Correction to the Random Phase Approximation Method: From Intermolecular Interactions in Open-Shell Systems to Surface Adsorption
Oral-In-person · Withdrawn
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Publication: 1. Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers, J. Chem. Phys. 160, 044104 (2024)
2. Resolving density-driven errors leads to improved description of molecule--surface interactions for ionic materials (submitted)Presenters
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Vamsee Voora
- Tata Institute of Fundamental Research (TIFR)
Authors
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Vamsee Voora
- Tata Institute of Fundamental Research (TIFR)
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Pulkit Joshi
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Aditya Sachin
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Nonlocal Exchange from a Two-Point Weighted Density Approximation with Flexible p-Mean Coupling
Oral-In-person
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Presenters
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Wells Graham
- Wake Forest University
Authors
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Wells Graham
- Wake Forest University
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Timo Thonhauser
- Wake Forest University
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Pre-training Neural Networks to Learn the Exchange–Correlation Functional in Density Functional Theory
Oral-In-person
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Publication: Planed paper: Pre-training Neural Networks to Learn the Exchange–Correlation Functional in Density Functional Theory
Presenters
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Sara Navarro-Rodriguez
- Catalan Institute of Nanoscience and Nanotechnology
Authors
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Sara Navarro-Rodriguez
- Catalan Institute of Nanoscience and Nanotechnology
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Marivi Fernandez-Serra
- Stony Brook University
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Pablo Ordejon
- Catalan Institute of Nanoscience and Nanotechnology - ICN2
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Alec Wills
- Stony Brook University (SUNY)
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Federico Pedron
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Extended Nonlocal Energy-Optimized Kernels for Accurate Optical Spectra of Strained and Unstrained Solids
Oral-In-person
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Presenters
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SANTOSH NEUPANE
- Alvernia University
Authors
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SANTOSH NEUPANE
- Alvernia University
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Structural phase transitions within density functional theory, the role of phonons and symmetry breaking
Oral-In-person
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Presenters
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Niraj Pangeni
- Tulane University
Authors
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Niraj Pangeni
- Tulane University
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Adrienn Ruzsinszky
- Tulane University
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