Density Functional Theory I: Theory and Fundamental Questions
FOCUS · MAR-L67 · ID: 3087740
Presentations
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Time-Independent Approaches to Density Matrix Functional Theory
ORAL · Invited
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Publication: Paul W. Ayers and Mel Levy "Time-Independent Density-Functional Theories for Pure Excited States: Extension and Unification" Phys. Rev. A 80, 012508 (2009).<br>Paul W. Ayers, Mel Levy, and Agnes Nagy, "Time-Independent Density-Functional Theory for Excited States of Coulomb Systems"; Physical Review A 85, 042518 (2012).<br>Weitao Yang and Paul W. Ayers, "Foundation for the Delta SCF Approach in Density Functional Theory" arXiv:2403.04604
Presenters
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Jannis T Erhard
McMaster University
Authors
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Paul Ayers
McMaster University
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Jannis T Erhard
McMaster University
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Spin migration in density functional theory: energy, potential and density perspectives
ORAL
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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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Modelling the Kohn-Sham Potential for Molecular Dissociation with Orbital-independent Functionals: a Proof of Principle
ORAL
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Publication: https://arxiv.org/pdf/2408.06038
Presenters
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Sara Giarrusso
Université Paris-Saclay
Authors
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Sara Giarrusso
Université Paris-Saclay
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Federica Agostini
Université Paris-Saclay
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Application of the Random Phase Approximation to the condensed phases of hydrogen
ORAL
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Publication: 1) M. Hellgren, D. Contant, T. Pitts, M. Casula, Physical Review Research, 4, L042009 (2022).<br>2) D. Contant, M. Hellgren, Physical Review B, 110, 125110 (2024).<br>3) D. Contant, M. Casula, M. Hellgren, arXiv:2410.03410[physics.chem-ph] (2024).
Presenters
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Damian Contant
Sorbonne University
Authors
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Damian Contant
Sorbonne University
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Michele Casula
Sorbonne University
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Maria Hellgren
Sorbonne University
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The Fermi-Lowdin Self-Interaction Method and Applications
ORAL · Invited
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Publication: M.R. Pederson, et al "Use of FLOSIC for understanding anion-solvent interaction", JCP 159 154112 (2023).<br>M.R. Pederson et al "Downward quantum learning from element 118: Automated generation of Fermi-Lowdin Orbitals for all atoms", JCP 158, 084101 (2022).
Presenters
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Mark R Pederson
University of Texas at El Paso
Authors
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Mark R Pederson
University of Texas at El Paso
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Constrained Nuclear-Electronic Orbital Density Functional Theory with Periodic Boundary Conditions: Nuclear Quantum Effects in Surface Hydrogen Dynamics
ORAL
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Presenters
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Zehua Chen
University of Wisconsin - Madison
Authors
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Zehua Chen
University of Wisconsin - Madison
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Yang Yang
University of Wisconsin - Madison
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Potential errors in density functional theory
ORAL
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Presenters
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Steven Crisostomo
University of California, Irvine
Authors
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Steven Crisostomo
University of California, Irvine
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Kieron Burke
University of California, Irvine
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How does the piecewise-linearity requirement for the density affect quantities in the Kohn-Sham system?
ORAL
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Publication: Eli Kraisler, "How the piecewise-linearity requirement for the density affects quantities in the Kohn-Sham system", submitted (2024)
Presenters
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Eli Kraisler
Hebrew University of Jerusalem
Authors
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Eli Kraisler
Hebrew University of Jerusalem
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∆SCF Excited-State Approach: Theoretical Foundation, Linear Conditions for Fractional Charges, and Physical Meaning of Orbital Energies
ORAL
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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.<br>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.<br>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.
Presenters
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Weitao Yang
Duke University
Authors
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Weitao Yang
Duke University
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Yichen Fan
Duke University
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Paul Ayers
McMaster University
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Decorrelation and exchange-correlation entropies in thermal ensembles
ORAL
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Presenters
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Aurora Pribram-Jones
University of California, Merced
Authors
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Aurora Pribram-Jones
University of California, Merced
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Vincent Martinetto
University of California, Merced
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Juri Grossi
University of California, Merced
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The meaning of orbital-free orbitals
ORAL
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Publication: Jiang, K., & Pavanello, M. (2021). Time-dependent orbital-free density functional theory: Background and Pauli kernel approximations. Physical Review B, 103(24), 245102.<br>Mi, W., Luo, K., Trickey, S. B., & Pavanello, M. (2023). Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations. Chemical Reviews, 123(21), 12039-12104.
Presenters
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Valeria Rios Vargas
Rutgers University - Newark
Authors
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Valeria Rios Vargas
Rutgers University - Newark
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Michele Pavanello
Rutgers University - Newark
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