2014
DOI: 10.1063/1.4887256
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Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

Abstract: Working within the Tamm-Dancoff approximation, we calculate the derivative couplings between time-dependent density-functional theory excited states by assuming that the Kohn-Sham superposition of singly excited determinants represents a true electronic wavefunction. All Pulay terms are included in our derivative coupling expression. The reasonability of our approach can be established by noting that, for closely separated electronic states in the infinite basis limit, our final expression agrees exactly with … Show more

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Cited by 52 publications
(58 citation statements)
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References 81 publications
(78 reference statements)
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“…By directly following the CIS procedure 25,27 to calculate TDDFT derivative couplings (pseudo-wavefunction approach), the terms including |X I J , Y I J ⟩ are neglected. This affords derivative couplings Interestingly, for spin-flip TDDFT (SF-TDDFT) with either collinear 28 or non-collinear 33 kernels, the right side of Eq.…”
Section: Discussionmentioning
confidence: 99%
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“…By directly following the CIS procedure 25,27 to calculate TDDFT derivative couplings (pseudo-wavefunction approach), the terms including |X I J , Y I J ⟩ are neglected. This affords derivative couplings Interestingly, for spin-flip TDDFT (SF-TDDFT) with either collinear 28 or non-collinear 33 kernels, the right side of Eq.…”
Section: Discussionmentioning
confidence: 99%
“…and the QRA are identical at the complete basis set limit when the two states are degenerate. 11,27 As such, we may expect that the difference between d KS I J and d PWA I J is small in the curvecrossing regions.…”
Section: Ijmentioning
confidence: 98%
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