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arXiv · 2301.02387

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

Yuki Orimo·Takeshi Sato·Kenichi L. Ishikawa
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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.

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Yuki Orimo, Takeshi Sato, Kenichi L. Ishikawa. 2023-01-06. 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. https://arxiv.org/abs/2301.02387

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