Multiconfiguration Methods for Time-Dependent Many-Electron Dynamics

Lötstedt, Erik; Katō, Takako; Yamanouchi, Kaoru

doi:10.1007/978-3-319-64840-8_2

Cited by 4 publications

(1 citation statement)

References 139 publications

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“…In order to solve the scaled TDSE (4) numerically, we employ the MCTDHF method [39,40,[44][45][46][47]. In the MCTDHF method, the two-electron wave function is expanded in…”

Section: B Mctdhfmentioning

confidence: 99%

Static-field ionization model of He-like ions for diagnostics of light-field intensity

2020

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We study static-field ionization of He-like ions with nuclear charge number in the range of 2 ≤ Z ≤ 36. Both the tunneling and over-the-barrier regimes are considered. We calculate the ionization rates by three approximate methods: a fitting formula based on the Perelemov-Popov-Terent'ev (PPT) formula, a perturbative expansion in powers of 1/Z, and a single-active electron approximation, and compare them with reference ionization rates computed by the multiconfiguration time-dependent Hartree-Fock (MCTDHF) approach. The relative deviation of the rates computed by the PPT-based fitting formula and the third-order perturbation theory from the rates computed by the MCTDHF approach is found to be around 10%. We discuss quantitatively the contribution from the exchange interaction during the ionization by comparing the single-active electron rates and the reference rates in which multielectron effects are included. We find that a single-active electron approximation, where the exchange interaction is neglected, results in the overestimation of the ionization rates by 30% for He and 2% for He-like Kr, showing that the magnitude of the effect of the exchange interaction scales approximately as 1/Z.

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“…In order to solve the scaled TDSE (4) numerically, we employ the MCTDHF method [39,40,[44][45][46][47]. In the MCTDHF method, the two-electron wave function is expanded in…”

Section: B Mctdhfmentioning

confidence: 99%

Static-field ionization model of He-like ions for diagnostics of light-field intensity

2020

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Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Ultrafast Intense Laser Science

Sato

Orimo

Teramura

et al. 2018

Springer Series in Chemical Physics

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We present the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method to simulate multielectron dynamics in ultrafast intense laser fields from the first principles. While based on multiconfiguration expansion, it divides the orbital space into frozen-core (tightly bound electrons with no response to the field), dynamical-core (electrons tightly bound but responding to the field), and active (fully correlated to describe highly excited and ejected electrons) orbital subspaces. The subspace decomposition can be done flexibly, conforming to phenomena under investigation and desired accuracy. The method is gauge invariant and size extensive. Infinite-range exterior complex scaling in addition to maskfunction boundary is adopted as an efficient absorbing boundary. We show numerical examples and illustrate how to extract relevant physical quantities such as ion-

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Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation

Lötstedt

Katō

Yamanouchi

2019

Springer Series in Chemical Physics

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Multiconfiguration Methods for Time-Dependent Many-Electron Dynamics

Cited by 4 publications

References 139 publications

Static-field ionization model of He-like ions for diagnostics of light-field intensity

Static-field ionization model of He-like ions for diagnostics of light-field intensity

Time-Dependent Complete-Active-Space Self-Consistent-Field Method for Ultrafast Intense Laser Science

Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation

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