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

2023/01/06 by Orimo, Yuki, Sato, Takeshi, Ishikawa, Kenichi L.
#Atomic Physics (physics.atom-ph) #FOS: Physical sciences #Quantum Physics (quant-ph)

paper · doi:10.48550/arxiv.2301.02387

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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