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Creators/Authors contains: "Teh, Hung-Hsuan"

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  1. ; ; ; (, The Journal of Chemical Physics)
    We derive and implement analytic gradients and derivative couplings for time-dependent density functional theory plus one double (TDDFT-1D) which is a semiempirical configuration interaction method whereby the Hamiltonian is diagonalized in a basis of all singly excited configurations and one doubly excited configuration as constructed from a set of reference Kohn–Sham orbitals. We validate the implementation by comparing against finite difference values. Furthermore, we show that our implementation can locate both optimized geometries and minimum-energy crossing points along conical seams of S1/S0 surfaces for a set of test cases. 
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  2. ; ; ; (, Journal of Chemical Theory and Computation)
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  3. ; ; ; ; (, The Journal of Chemical Physics)
    We investigate a spin-boson inspired model of electron transfer, where the diabatic coupling is given by a position-dependent phase, e iWx . We consider both equilibrium and nonequilibrium initial conditions. We show that, for this model, all equilibrium results are completely invariant to the sign of W (to infinite order). However, the nonequilibrium results do depend on the sign of W, suggesting that photo-induced electron transfer dynamics with spin–orbit coupling can exhibit electronic spin polarization (at least for some time). 
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  4. ; ; ; ; ; (, The Journal of Chemical Physics)
  5. ; ; ; ; (, The Journal of Chemical Physics)