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Density Functional Theory and Beyond V

FOCUS · Q01 · ID: 48266

Presentations

  • Analyzing exchange-correlation temperature dependence via the generalized thermal adiabatic connection

    ORAL

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    Publication: Z. Mauri, B. Harding, A. Pribram-Jones, "Weak, physical, and strong interaction via the generalized thermal adiabatic connection," planned manuscript.

    Presenters

    • Zachary N Mauri

      University of California, Merced

    Authors

    • Zachary N Mauri

      University of California, Merced

    • Aurora Pribram-Jones

      University of California, Merced, University of CA, Merced

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  • Building a beyond-DFT database of spectral functions for correlated materials

    ORAL

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    Publication: 1. https://jarvis.nist.gov/jarvisbdft/<br>2. S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt, npj. Comput. Mater. 5, 115 (2019); <br>3. S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt, arXiv:2101.03262<br>4. K. Haule and S. Mandal, arXiv:2008.07727

    Presenters

    • Subhasish Mandal

      Rutgers University

    Authors

    • Subhasish Mandal

      Rutgers University

    • Kristjan Haule

      Rutgers University

    • Karin M Rabe

      Rutgers University, New Brunswick, Rutgers University

    • David Vanderbilt

      Rutgers University, Rutgers University, New Brunswick

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  • Direct orbital optimization methods for variational density functional calculations of excited electronic states

    ORAL

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    Publication: [1] Ivanov, A. V., Levi, G., Jónsson, E. Ö. & Jónsson, H. Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set. J. Chem. Theory Comput. 17, 5034–5049 (2021).<br>[2] Levi, G., Ivanov, A. V. & Jónsson, H. Variational Density Functional Calculations of Excited States via Direct Optimization. J. Chem. Theory Comput. 16, 6968–6982 (2020).<br>[3] Levi, G., Ivanov, A. V. & Jonsson, H. Variational Calculations of Excited States Via Direct Optimization of Orbitals in DFT. Faraday Discuss. 224, 448 (2020).<br>[4] Schmerwitz, L. A. Y., Ivanov, A. V., Jónsson, E. Ö., Jónsson, H. & Levi, G. Orbital optimized density functional theory description of potential energy surfaces in presence of electronic degeneracies: Double bond breaking and conical intersection in ethylene. In preparation (2021).

    Presenters

    • Gianluca Levi

      Science Institute, University of Iceland

    Authors

    • Gianluca Levi

      Science Institute, University of Iceland

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  • Beyond Kohn-Sham DFT by including explicit orbital density dependence

    ORAL

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    Publication: [1] A. V. Ivanov, T. Ghosh, E. Ö. Jónsson, and H. Jónsson, J. Phys. Chem. Letters 12, 4240 (2021).<br>[2] M. Galynska, H. Jónsson and R. Björnsson, Journal of Physical Chemistry Letters 12, 1250 (2021).<br>[3] H. Gudmundsdóttir, E. Ö. Jónsson and H. Jónsson, New Journal of Physics 17, 083006 (2015).<br>[4] A. V. Ivanov, G. Levi, E. Ö. Jónsson and H. Jónsson, J. Chem. Theory Comput. 17, 5034 (2021).

    Presenters

    • Hannes Jonsson

      Univ of Iceland

    Authors

    • Hannes Jonsson

      Univ of Iceland

    View abstract →