Multiscale numerical tool for studying nonlinear dynamics in solids induced by strong laser pulses

Area of Science:

• Solid-state physics
• Nonlinear optics
• Computational materials science

Background:

• Strong-field phenomena in solids involve extreme high-order nonlinear optical effects.
• Existing numerical tools lack the efficiency needed for simulating these phenomena.
• Ultrafast strong laser pulses drive these complex interactions.

Purpose of the Study:

• To develop a versatile, multiscale numerical toolset for simulating high-order nonlinear optical effects in solids.
• To enable efficient simulation of phenomena driven by ultrafast strong laser pulses.

Main Methods:

• Utilized the tight-binding model approximation for crystal structure, with parameters from density functional theory (DFT) calculations.
• Solved coupled Maxwell and semiconductor Bloch equations to explore nonlinear effects.
• Incorporated high-performance parallel computing and an interpolation method for large-scale simulations.

Main Results:

• The developed tool provides electronic structures and optical responses of crystals.
• It simulates the real-time evolution of macroscopic electromagnetic fields and current density.
• The tool successfully reproduced three recent theoretical/experimental results, demonstrating good performance.

Conclusions:

• The new numerical toolset is efficient and versatile for studying strong-field nonlinear optical effects in solids.
• It facilitates large-scale simulations of nonlinear responses and propagation effects.
• The toolset shows excellent performance and accuracy, validated against published results.