Potential energy surfaces for electron dynamics from a model of localized Gaussian wave packets with valence-bond spin-coupling: high-harmonic generation spectra from H and He atoms

Abstract

Potential energy surfaces of electron dynamics (ePES) are constructed from a model of localized electron wave packets (eWP) with non-orthogonal valence-bond (VB) spin coupling and applied to quantum dynamics simulations of high harmonic generation (HHG) spectra of hydrogen and helium atoms induced by intense laser pulses. The dynamics of the single electron on the ePES is calculated by numerically solving the time-dependent Schrodinger equation. The results reasonably reproduce previous studies. The dynamics of the electron wave function, dipole moment and dipole acceleration were analyzed by comparing one- and two-dimensional calculations. It was found that the main part of the wave function remains within a few Bohrs of the nuclear position, while the part of the wave function that is several orders of magnitude smaller in probability density, which escapes the laser-induced potential barrier by quantum tunneling effect, mainly contributes to the HHG.

arXiv comment9 pages, 12 figures

References in corpus (15)

• Time-dependent complete-active-space self-consistent field method for multielectron dynamics in intense laser fields
• Extreme ultraviolet frequency comb metrology
• On the Quantum-Optical Nature of High Harmonic Generation
• A two-dimensional, two-electron model atom in a laser pulse: exact treatment, single active electron-analysis, time-dependent density functional theory, classical calculations, and non-sequential ionization
• Self-probing of Molecules with High Harmonic Generation
• Atoms and Molecules in Intense Laser Fields: Gauge Invariance of Theory and Models
• Time-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields
• Fast and stable method for simulating quantum electron dynamics
• Time-dependent second Born calculations for model atoms and molecules in strong laser fields
• Exact single-electron approach to the dynamics of molecules in strong laser fields
• Many-electron effects of strong-field ionization described in an exact one-electron theory
• Localized electron wave packet description of chemical bond and excitation: Floating and breathing Gaussian with valence-bond coupling
• A Corpuscular Picture of Electrons in Chemical Bond
• Potential energy surfaces for electron dynamics modeled by floating and breathing Gaussian wave packets with valence-bond spin-coupling: An analysis of high-harmonic generation spectrum
• Single-electron quantum dynamics in high-harmonic generation spectrum from LiH molecule: analysis of potential energy surfaces for electrons constructed from a model of localized Gaussian wave packets with valence-bond spin-coupling