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Canadian Science Publishing, Canadian Journal of Chemistry, 9(101), p. 664-671, 2023

DOI: 10.1139/cjc-2022-0280

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Efficient simulation of multielectron dynamics in molecules under intense laser pulses: implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method

Journal article published in 2023 by Yuki Orimo ORCID, Takeshi Sato ORCID, Kenichi L. Ishikawa ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present an implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method for molecules under intense laser pulses. For efficient simulations, orbital functions are propagated by a stable propagator using the short iterative Arnoldi scheme and our implementation is parallelized for distributed memory computing. This is demonstrated by simulating high-harmonic generation from a water molecule and achieves a simulation of multielectron dynamics with overwhelmingly less computational time, compared to our previous work [Sawada, R. et al. Phys. Rev. A, 2016, 93, 023434].