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.

*National Natural Science Foundation of China (grant No. 22373057)

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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