Density Functional Theory V: Excited States, Thermal and Ensemble DFT, and Superconductivity

FOCUS · MAR-T67 · ID: 3087852

Presentations

  • Recent Developments of TD-DFT

    ORAL · Invited

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    Publication: 1. W. Liu and Y. Xiao, Chem. Soc. Rev. 47, 4481 (2018).
    2. Z. Wang, C. Wu, and W. Liu, Acc. Chem. Res. 54, 3288 (2021).
    3. L. Ye, H. Wang, Y. Zhang, Y. Xiao, and W. Liu, in Comprehensive Computational Chemistry (ed. R. J. Boyd and M. Yanez, Elsvier, 2023), pp 229-255.
    4. J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004).
    5. J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005).
    6. D. Peng, W. Zou, and W. Liu, J. Chem. Phys. 123, 144101 (2005).
    7. W. Xu, Y. Zhang, and W. Liu, Sci. China Chem. 52, 1945 (2009).
    8. W. Xu, J. Ma, D. Peng, W. Zou, W. Liu, and V. Staemmler, Chem. Phys. 356, 219 (2009).
    9. Y. Zhang, W. Xu, Q. Sun, W. Zou, and W. Liu, J. Comput. Chem. 31, 532 (2010).
    10. Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012).
    11. Z. Li, B. Suo, Y. Zhang, Y. Xiao, and W. Liu, Mol. Phys. 111, 3741 (2013).
    12. Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010).
    13. Z. Li, W. Liu, Y. Zhang, and B. Suo, J. Chem. Phys. 134, 134101 (2011).
    14. Z. Li and W. Liu, J. Chem. Phys. 135, 194106 (2011).
    15. Z. Li and W. Liu, J. Chem. Phys. 136, 024107 (2012).
    16. Z. Li and W. Liu, J. Chem. Theory Comput. 12, 238 (2016).
    17. Z. Li and W. Liu, J. Chem. Theory Comput. 12, 2517 (2016).
    18. Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014).
    19. Z. Li, B. Suo, and W. Liu, J. Chem. Phys. 141, 244105 (2014).
    20. L. Ye, H. Wang, Y. Zhang, and W. Liu, J. Chem. Phys. 157, 074106 (2022).

    Presenters

    • Wenjian Liu

      Shandong University

    Authors

    • Wenjian Liu

      Shandong University

    View abstract →

  • Advancing Particle-Particle Random Phase Approximation: Accurate Double Excitation Prediction and a New Library

    ORAL

    –

    Publication: [1] Jincheng Yu, Jiachen Li, Tianyu Zhu, Weitao Yang. Accurate and Efficient Prediction of Double Excitation Energies Using the Particle-Particle Random Phase Approximation. In preparation
    [2] Jiachen Li, Jincheng Yu, Tianyu Zhu, Weitao Yang. LibppRPA: Library for Particle-Particle Random Phase Approximation. In preparation

    Presenters

    • Jincheng Yu

      Duke University

    Authors

    • Jincheng Yu

      Duke University

    • JIACHEN LI

      Yale University

    • Tianyu Zhu

      Yale University, California Institute of Technology, Yale University

    • Weitao Yang

      Duke University

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  • Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models

    ORAL

    –

    Publication: R. J. Leano, A. Pribram-Jones, and D. A. Strubbe, Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models, Electron. Struct. 6, 035003 (2024). DOI 10.1088/2516-1075/ad610e

    Presenters

    • Remi Leano

      University of California, Merced

    Authors

    • Remi Leano

      University of California, Merced

    • David A Strubbe

      University of California, Merced

    • Aurora Pribram-Jones

      University of California, Merced

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  • First-principles study of electronic structures of infinite-layer nickelates

    ORAL

    –

    Publication: arXiv:2403.07344

    Presenters

    • Chengliang Xia

      NYU Shanghai

    Authors

    • Chengliang Xia

      NYU Shanghai

    • Wenjie Sun

      Nanjing Univ

    • Zhicheng Jiang

      University of Science and Technology of China

    • Bo Hao

      Nanjing University

    • Shengjun Yan

      Nanjing University

    • Maosen Wang

      Nanjing University

    • Yueying Li

      Nanjing University, Nanjing Univ

    • Hongquan Liu

      Brown University

    • Jianyang Ding

      Chinese Academy of Sciences, Shanghai Institute of Microsystem and Information Technology

    • Jiayu Liu

      Chinese Academy of Sciences, Shanghai Institute of Microsystem and Information Technology

    • Zhengtai Liu

      Chinese Academy of Sciences, Shanghai Advanced Research Institute

    • Jishan Liu

      Chinese Academy of Sciences, Shanghai Advanced Research Institute

    • Hanghui Chen

      NYU Shanghai and New York University, New York University (NYU)

    • Dawei Shen

      University of Science and Technology of China

    • Yuefeng Nie

      Nanjing Univ

    View abstract →

  • Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity screening

    ORAL

    –

    Publication: Dicks, O. A., Foyevtsova, K., Elfimov, I., Prasankumar, R., & Sawatzky, G. "Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity search" Physical Review B (Accepted)
    Dicks, O. A., Foyevtsova, K., Elfimov, I., Prasankumar, R., & Sawatzky, G. "Computationally efficient method for calculating electron-phonon coupling for high-throughput superconductivity search" arXiv preprint arXiv:2405.02519 (2024)

    Presenters

    • Oliver Alfred Dicks

      University of British Columbia

    Authors

    • Oliver Alfred Dicks

      University of British Columbia

    • Kateryna Foyevtsova

      University of British Columbia

    • Ilya Elfimov

      University of British Columbia

    • George A Sawatzky

      University of British Columbia

    • Rohit P Prasankumar

      Intellectual Ventures Management, LLC

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  • Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)

    ORAL

    –

    Publication: [1] Jacek Jakowski, Wenchang Lu, Emil Briggs, David Lingerfelt, Bobby G. Sumpter, Panchapakesan Ganesh, Jerzy Bernholc, "Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG): (2024) [https://arxiv.org/abs/2410.09189]

    Presenters

    • Jacek Jakowski

      Oak Ridge National Laboratory

    Authors

    • Jacek Jakowski

      Oak Ridge National Laboratory

    • Wenchang Lu

      North Carolina State University

    • Emil Briggs

      North Carolina State University

    • David B Lingerfelt

      Oak Ridge National Laboratory

    • Bobby G Sumpter

      Oak Ridge National Laboratory

    • Panchapakesan Ganesh

      Oak Ridge National Laboratory

    • Jerry Bernholc

      North Carolina State University

    View abstract →