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Recent Developments of TD-DFT

ORAL · Invited

Abstract

In this talk, I shall first present three major extensions [1-3] of time-dependent density functional linear response theory (TD-DFT in the frequency domain): (I) relativistic TD-DFT in conjunction with the four-component [4-6], exact two-component (X2C) [7-9] or spin-separated X2C relativistic Hamiltonians [10,11], (II) spin-adapted open-shell TD-DFT [12-17], and (III) nonadiabatic coupling TD-DFT for first-order nonadiabatic coupling matrix elements between excited states [18, 19]. I will then introduce a self-adapted approach (AutoPST) [20] for running real-time TDDFT, where the propagation (P), step size (S), and total time (T) can be determined automatically (Auto), irrespective of electron kinematics, exchange-correlation functionals, basis sets, and molecular sizes.

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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