期刊
JOURNAL OF CHEMICAL PHYSICS
卷 152, 期 4, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.5126440
关键词
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资金
- National Science Foundation [CHE-1764365]
- National Science Foundation Graduate Research Fellowship Program [DGE-1321851]
- Robert A. Welch Foundation [BX-1921-20170325]
- Welch Foundation [BX-0048]
- National Institutes of Health [P20GM103640]
- Oklahoma Center for the Advancement of Science and Technology [HR18-130]
We present an algorithm for efficient calculation of analytic nonadiabatic derivative couplings between spin-adiabatic, time-dependent density functional theory states within the Tamm-Dancoff approximation. Our derivation is based on the direct differentiation of the Kohn-Sham pseudowavefunction using the framework of Ou et al. Our implementation is limited to the case of a system with an even number of electrons in a closed shell ground state, and we validate our algorithm against finite difference at an S-1/T-2 crossing of benzaldehyde. Through the introduction of a magnetic field spin-coupling operator, we break time-reversal symmetry to generate complex valued nonadiabatic derivative couplings. Although the nonadiabatic derivative couplings are complex valued, we find that a phase rotation can generate an almost entirely real-valued derivative coupling vector for the case of benzaldehyde.
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