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A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response

Zhu, Ying
http://orcid.org/0000-0003-2570-3346
http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444

Abstract Details

2016, Master of Science, Ohio State University, Chemical Physics.
We present a method to calculate the excited electronic structure of chemical systems via a real-time approach by using time-dependent density functional theory (TDDFT), i.e. real-time TDDFT. The conventional approach of TDDFT is solving the linear response in frequency domain, which we denote here as linear-response TDDFT (LR-TDDFT). Real-time TDDFT (RT-TDDFT) is calculated by integrating the propagation over the time. Detailed deduction and algorithms of RT-TDDFT are discussed. The computation algorithms of the pilot codes for the RT-TDDFT implementation in the Q-Chem quantum chemistry software package is thoroughly checked. The codes of RT-TDDFT are merged into the main develop version of Q-Chem. The computation results are compared between LR-TDDFT and RT-TDDFT. The results show a good match between LR-TDDFT and RT-TDDFT calculation. This proves the validity of RT-TDDFT calculation implementation and prepare us for the future study on the excited states electronic structure and dynamics via the real-time approach.
John Herbert (Advisor)
Louis DiMauro (Committee Member)
Christopher Jaroniec (Committee Member)
42 p.
Physical Chemistry
real-time time-dependent density functional theory; RT-TDDFT

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Citations

  • Zhu, Y. (2016). A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response [Master's thesis, Ohio State University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444

    APA Style (7th edition)

  • Zhu, Ying . A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response. 2016. Ohio State University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444.

    MLA Style (8th edition)

  • Zhu, Ying . "A Comparison of Calculation by Real-Time and by Linear-Response Time-Dependent Density Functional Theory in the Regime of Linear Optical Response." Master's thesis, Ohio State University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=osu1460554444

    Chicago Manual of Style (17th edition)

osu1460554444
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© 2016, all rights reserved.
This open access ETD is published by The Ohio State University and OhioLINK.