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
Quantum Physics
2023-01-09 v1 Atomic Physics
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.
Keywords
Cite
@article{arxiv.2301.02387,
title = {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},
author = {Yuki Orimo and Takeshi Sato and Kenichi L. Ishikawa},
journal= {arXiv preprint arXiv:2301.02387},
year = {2023}
}