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• W2895029448 abstract "We derive equations for describing the time evolution of variational wave functions in linear and exponential parameterization with a second-quantization (SQ) formulation. The SQ formalism covers time-dependent Hartree (TDH), while exact states and approximate vibrational configuration interaction wave functions are described using state-transfer operators. We present detailed expressions for efficient evaluation of TDH in linear (L-TDH) and exponential (X-TDH) parametrization and an efficient implementation supporting linear scaling with respect to the number of degrees of freedom M when the Hamiltonian operator contains a constant number of terms per mode independently of the size of the system. The computational cost of the X-TDH method is reduced significantly compared to the L-TDH method for systems with many operator terms per mode such as is typical for accurate molecular potential-energy surfaces. Numerical results for L-TDH and X-TDH are presented which confirm the theoretical reduction of the M scaling compared to standard first-quantization formulations. Calculations on Henon-Heiles potentials with more than 105 dimensions and polycyclic aromatic hydrocarbons with up to 264 modes have been performed. Thus, the SQ formulation and the X-TDH method pave the way for studying the time-resolved quantum dynamics of large molecules." @default.
• W2895029448 created "2018-10-12" @default.
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• W2895029448 date "2018-10-07" @default.
• W2895029448 modified "2023-09-28" @default.
• W2895029448 title "Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization" @default.
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• W2895029448 doi "https://doi.org/10.1063/1.5049344" @default.
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• W2895029448 hasPublicationYear "2018" @default.
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