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

FOCUS · MAR-T67 · ID: 3087852

Presentations

  • 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

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  • ORAL

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    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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  • ORAL

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    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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  • ORAL

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    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

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  • ORAL

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    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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  • ORAL

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    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 →