2018
DOI: 10.1063/1.5049344
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Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization

Abstract: Semiclassical transition state theory based on fourth order vibrational perturbation theory: Model system studies beyond symmetric Eckart barrier Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupledcluster theoryWe derive equations for describing the time evolution of variational wave functions in linear and exponential para… Show more

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Cited by 13 publications
(37 citation statements)
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“…(3) (we refer to Ref. 4 for further discussion of time-dependent creation and annihilation operators). In order to manipulate wave functions, we introduce the number-conserving…”
Section: A Second-quantization Formulation Of Many-mode Dynamicsmentioning
confidence: 99%
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“…(3) (we refer to Ref. 4 for further discussion of time-dependent creation and annihilation operators). In order to manipulate wave functions, we introduce the number-conserving…”
Section: A Second-quantization Formulation Of Many-mode Dynamicsmentioning
confidence: 99%
“…2,3 We present here a new derivation based on a manymode SQ formulation 21 in line with our previous work on timeindependent vibrational-structure theory and TDH. 4 Note that our SQ formulation is fundamentally different from harmonicoscillator ladder operators applied to anharmonic vibrational problems. 36 In MCTDH, the modal space of each vibrational mode is divided into an active space of size n m with indices u m , v m , and w m and a secondary space of size (N m − n m ) with indices x m and y m .…”
Section: A Definitionsmentioning
confidence: 99%
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