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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).<br>2. Z. Wang, C. Wu, and W. Liu, Acc. Chem. Res. 54, 3288 (2021).<br>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.<br>4. J. Gao, W. Liu, B. Song, and C. Liu, J. Chem. Phys. 121, 6658 (2004).<br>5. J. Gao, W. Zou, W. Liu, Y. Xiao, D. Peng, B. Song, and C. Liu, J. Chem. Phys. 123, 054102 (2005).<br>6. D. Peng, W. Zou, and W. Liu, J. Chem. Phys. 123, 144101 (2005).<br>7. W. Xu, Y. Zhang, and W. Liu, Sci. China Chem. 52, 1945 (2009).<br>8. W. Xu, J. Ma, D. Peng, W. Zou, W. Liu, and V. Staemmler, Chem. Phys. 356, 219 (2009).<br>9. Y. Zhang, W. Xu, Q. Sun, W. Zou, and W. Liu, J. Comput. Chem. 31, 532 (2010).<br>10. Z. Li, Y. Xiao, and W. Liu, J. Chem. Phys. 137, 154114 (2012).<br>11. Z. Li, B. Suo, Y. Zhang, Y. Xiao, and W. Liu, Mol. Phys. 111, 3741 (2013).<br>12. Z. Li and W. Liu, J. Chem. Phys. 133, 064106 (2010).<br>13. Z. Li, W. Liu, Y. Zhang, and B. Suo, J. Chem. Phys. 134, 134101 (2011).<br>14. Z. Li and W. Liu, J. Chem. Phys. 135, 194106 (2011).<br>15. Z. Li and W. Liu, J. Chem. Phys. 136, 024107 (2012).<br>16. Z. Li and W. Liu, J. Chem. Theory Comput. 12, 238 (2016).<br>17. Z. Li and W. Liu, J. Chem. Theory Comput. 12, 2517 (2016).<br>18. Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014).<br>19. Z. Li, B. Suo, and W. Liu, J. Chem. Phys. 141, 244105 (2014).<br>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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  • Advancing Particle-Particle Random Phase Approximation: Accurate Double Excitation Prediction and a New Library

    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<br>[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

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

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

    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)<br>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

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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 →