Many-electron effects of strong-field ionization described in an exact one-electron theory

Kocák, Jakub; Schild, Axel

doi:10.1103/physrevresearch.2.043365

Cited by 20 publications

(17 citation statements)

References 45 publications

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“…This is because the formalism already accounts for timedependent potentials to describe the coupling between electrons and nuclei. In fact, the time-dependent potentials are modified by the presence of the external field, and have been analyzed to unravel dynamical details of dissociation [25], electron localization [37,105], chargeresonance enhanced ionization [36] in H + 2 , or to challenge single-electron pictures [106] to describe molecules in strong lasers [38,107]. Recently, the exact factorization and CT-MQC (F-CT-MQC algorithm) have been combined with the Floquet formalism to interpret laserdriven dynamics in terms of single-or multi-photon absorption and emission processes [50].…”

Section: State Of the Art And Perspectivesmentioning

confidence: 99%

Ultrafast dynamics with the exact factorization

Agostini

Gross

2021

Eur. Phys. J. B

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The exact factorization of the time-dependent electron–nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr. Graphic abstract

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Section: State Of the Art And Perspectivesmentioning

confidence: 99%

Ultrafast dynamics with the exact factorization

Agostini

Gross

2021

Eur. Phys. J. B

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“…We now investigate what changes if we have a heteronuclear diatomic molecule instead of a homonuclear one. For this purpose, we use Z = 2 in the Hamiltonian (49), such that there is one nucleus at +R/2 with charge +1 and one nucleus at −R/2 with charge +2, and we again consider the lowest antisymmetric state.…”

Section: Model Study Of a One-dimensional Heteronuclear Diatomic Mole...mentioning

confidence: 99%

“…Recently, the formalism of the wavefunction separation has been further developed for the electron-nuclear problem and been termed the exact factorization [45][46][47]. The exact factorization has then also been transferred to the many-electron problem as exact electron factorization (EEF) [48][49][50].…”

Section: Introductionmentioning

confidence: 99%

On the Geometric Potential and the Relationship between the Exact Electron Factorization and Density Functional Theory

Kocák¹,

Kraisler²,

Schild³

2021

Preprint

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There are different ways to obtain an exact one-electron theory for a many-electron system, and the exact electron factorization (EEF) is one of them. In the EEF, the Schrödinger equation for one electron in the environment of other electrons is constructed. The environment provides the potentials that appear in this equation: A scalar potential v H representing the energy of the environment and another scalar potential v G as well as a vector potential that have geometric meaning. By replacing the interacting many-electron system with the non-interacting Kohn-Sham (KS) system, we show how the EEF is related to density functional theory (DFT) and we interpret the Hartree-exchangecorrelation potential as well as the Pauli potential in terms of the EEF. In particular, we show that from the EEF viewpoint, the Pauli potential does not represent the difference between a fermionic and a bosonic non-interacting system, but that it corresponds to v G and partly to v H for the (fermionic) KS system. We then study the meaning of v G in detail: Its geometric origin as a metric measuring the change of the environment is presented. Additionally, its behavior for a simple model of a homoand heteronucler diatomic is investigated and interpreted with the help of a two-state model. In this way, we provide a physical interpretation for the one-electron potentials that appear in the EEF and in DFT.

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“…This is because the formalism already accounts for time-dependent potentials to describe the coupling between electrons and nuclei. In fact, the time-dependent potentials are modified by the presence of the external field, and have been analyzed to unravel dynamical details of dissociation [25], electron localization [37,99], charge-resonance enhanced ionization [36] in H + 2 , or to challenge singleelectron pictures [100] to describe molecules in strong lasers [38,101]. Recently, the exact factorization and CT-MQC (F-CT-MQC algorithm) have been combined with the Floquet formalism to interpret laser-driven dynamics in terms of single-or multi-photon absorption and emission processes [50].…”

Section: State Of the Art And Perspectivesmentioning

confidence: 99%

Ultrafast dynamics with the exact factorization

Agostini,

Gross

2021

Preprint

View full text Add to dashboard Cite

The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr.

show abstract

Many-electron effects of strong-field ionization described in an exact one-electron theory

Cited by 20 publications

References 45 publications

Ultrafast dynamics with the exact factorization

Ultrafast dynamics with the exact factorization

On the Geometric Potential and the Relationship between the Exact Electron Factorization and Density Functional Theory

Ultrafast dynamics with the exact factorization

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