Implementation of the multiconfiguration time-dependent Hatree-Fock method for general molecules on a multi-resolution Cartesian grid

Abstract

We report a three-dimensional numerical implementation of multiconfiguration time-dependent Hartree-Fock (MCTDHF) based on a multi-resolution Cartesian grid, with no need to assume any symmetry of molecular structure. We successfully compute high-harmonic generation (HHG) of H2 and H2O. The present implementation will open a way to the first-principle theoretical study of intense-field and attosecond-pulse induced ultrafast phenomena in general molecules.

8 pages, 4 figures

References in corpus (3)

• Time-dependent complete-active-space self-consistent field method for multielectron dynamics in intense laser fields
• Time-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields
• Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules

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• Implementation of infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method
• High-harmonic generation enhanced by dynamical electron correlation
• High-harmonic generation enhanced by laser-induced electron recollision
• Dialogue on analytical and ab initio methods in attoscience
• Gauge Invariance beyond the Electric Dipole Approximation
• Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: A Time-Domain Generalization of Extended Koopmans' Theorem
• Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses
• Time-dependent Hole States in Multiconfigurational Time-Dependent Hartree-Fock Approaches: Applications in Photoionization of Water Molecule
• Effects of electronic correlation on the high harmonic generation in helium: a time-dependent configuration interaction singles vs time-dependent full configuration interaction study