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Implementation of Real-Time Time-Dependent Density Functional Theory and Applications From the Weak Field to the Strong Field Regime

Zhu, Ying
http://orcid.org/0000-0003-2570-3346
http://rave.ohiolink.edu/etdc/view?acc_num=osu1606097813875206

Abstract Details

2020, Doctor of Philosophy, Ohio State University, Chemical Physics.
The "real time" formulation of time-dependent density functional theory (TDDFT) involves the integration of the time-dependent Kohn-Sham (TDKS) equation in order to describe the time evolution of the electron density following a perturbation. This approach, which is complementary to the more traditional linear-response formulation of TDDFT, is more efficient for computation of broad-band spectra (including core-excited states), and for systems where the density of states is large. Moreover, RT-TDDFT is able to treat the nonlinear effect, which is especially useful to study molecules in the strong field. In this thesis, we provide the detailed theory and method description that lead to our implementation of RT-TDDFT to a popular quantum chemistry software (Q-Chem) including a wide range of functionalities. The numerical validities are checked for essential elements. The algorithms are studied and examined. Finally, we applied it into practical systems to show its robust performance for systems that are considered hard in LR-TDDFT. The first application is the application in X-ray absorption spectroscopy, which is within the weak field regime. The second application is the high harmonic generation, which is a nonlinear optical process in the strong field regime.
John Herbert (Advisor)
Sherwin Singer (Committee Member)
Alexander Sokolov (Committee Member)
122 p.
Physical Chemistry; Physics
real-time time-dependent density functional theory, RT-TDDFT, time-dependent Kohn-Sham, TDKS

Recommended Citations

Citations

  • Zhu, Y. (2020). Implementation of Real-Time Time-Dependent Density Functional Theory and Applications From the Weak Field to the Strong Field Regime [Doctoral dissertation, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1606097813875206

    APA Style (7th edition)

  • Zhu, Ying . Implementation of Real-Time Time-Dependent Density Functional Theory and Applications From the Weak Field to the Strong Field Regime. 2020. Ohio State University, Doctoral dissertation. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1606097813875206.

    MLA Style (8th edition)

  • Zhu, Ying . "Implementation of Real-Time Time-Dependent Density Functional Theory and Applications From the Weak Field to the Strong Field Regime." Doctoral dissertation, Ohio State University, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=osu1606097813875206

    Chicago Manual of Style (17th edition)

osu1606097813875206
132
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This open access ETD is published by The Ohio State University and OhioLINK.