Density Functional Theory VI: Limits of DFT and Beyond
FOCUS · MAR-M71 · ID: 3985436
Presentations
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Development in Functional Approximations and in Theory for Excited States
ORAL · 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
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Presenters
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Cody H Woods
- Tulane University
Authors
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Cody H Woods
- Tulane University
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Yunzhi Li
- Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering
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Wenqing Yao
- Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering
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John P Perdew
- Tulane University
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Abstract Withdrawn
ORAL · Withdrawn
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Understanding the Success of Density-Corrected DFT for Dipole Moments
ORAL
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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
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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
- University of California, Merced
- University of California Merced
- UC Merced
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Reducing Functional- and Density-Driven Errors with r<sup>2</sup>SCANX@r<sup>2</sup>SCANY
ORAL
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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 P Perdew
- Tulane University
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Abstract Withdrawn
ORAL · Withdrawn
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Application of Potential Functional Theory to Fermions Confined by a Mexican-hat Potential
ORAL
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Presenters
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Jeremy J Redd
- Utah Valley University
Authors
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Jeremy J Redd
- Utah Valley University
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Antonio C Cancio
- Ball State University
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Abstract Withdrawn
ORAL · Withdrawn
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Nonlocal Exchange from a Two-Point Weighted Density Approximation with Flexible p-Mean Coupling
ORAL
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Presenters
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Wells W Graham
- Wake Forest University
Authors
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Wells W 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
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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 Fernadez-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 N Pedron
- Barcelona Supercomputing Center
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Extended Nonlocal Energy-Optimized Kernels for Accurate Optical Spectra of Strained and Unstrained Solids
ORAL
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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
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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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