A time-dependent Fourier grid Hamiltonian-based formulation of time-dependent multi-configuration Hartree method

Maji, Kaushik; Bhattacharyya, S.

doi:10.1007/bf02706146

Cited by 3 publications

(2 citation statements)

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“…(12) into evolution equations for grid point amplitudes w

_{italick}^{italicpj}

yielding Eqs. (14) These are generalizations of equations derived explicitly for a two‐mode system elsewhere 14. The evolution equations for the configuration mixing coefficients [Eq.…”

Section: Methodsmentioning

confidence: 99%

“…We make use of a multiconfiguration time‐dependent Hartree (MCTDH) method 3–5 for the study. The particular realization of the MCTDH makes use of the Fourier grid Hamiltonian (FGH) method‐based recipe 6–14. In our formulation, the single‐particle basis functions are allowed to evolve in time by making their amplitudes time dependent.…”

Section: Introductionmentioning

confidence: 99%

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Quantum dynamics of relaxation of a pair of coupled Morse oscillators: Effects of mass and electrical asymmetries

Maji

Bhattacharyya

2005

Int J of Quantum Chemistry

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ABSTRACT:A multiconfiguration time-dependent Hartree method based recipe is used to study the role of mass and electrical asymmetry in controlling the quantum dynamics of relaxation of a locally excited OOH bond in a water molecule, modeled by a pair of interacting Morse oscillators. The fast periodic energy transfer between the two equivalent OOH bonds in HOOOH is replaced by a rather slow process when one of the H atom is replaced by a deuterium atom. Application of static electric field along the OOD bond in HOD molecule is seen to either enhance or damp the relaxation rate, depending on the strength of the applied field.

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“…(12) into evolution equations for grid point amplitudes w

_{italick}^{italicpj}

yielding Eqs. (14) These are generalizations of equations derived explicitly for a two‐mode system elsewhere 14. The evolution equations for the configuration mixing coefficients [Eq.…”

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%