Attosecond-resolution quantum dynamics calculations for atoms and molecules in strong laser fields

Area of Science:

• Quantum dynamics
• Laser-matter interactions
• Computational physics

Background:

• Studying nonlinear phenomena in laser-atom-molecule interactions requires high-resolution computational tools.
• The nonperturbative regime presents significant challenges for theoretical modeling.

Purpose of the Study:

• To develop and validate a parallel quantum wave packet computer code, LZH-DICP.
• To enable rigorous study of laser-atom-molecule interactions in the nonperturbative regime with attosecond resolution.

Main Methods:

• Numerical solution of the time-dependent Schrödinger equation for electrons and nuclei.
• Split-operator approach for time propagation of wave functions.
• Sine discrete variable representation and flux operator scheme.

Main Results:

• The LZH-DICP code successfully simulates quantum electron and nuclei wave packet dynamics.
• Accurate calculations of photoelectron spectra for hydrogen and kinetic-energy spectra for molecular hydrogen ion were achieved.
• The code demonstrated validity and high efficiency in studying nonlinear laser-matter interactions.

Conclusions:

• LZH-DICP is a powerful and efficient tool for investigating attosecond dynamics in laser-driven atomic and molecular systems.
• The code provides a rigorous approach to understanding complex nonlinear phenomena in the nonperturbative regime.