Dissipative Equation of Motion for Electromagnetic Radiation in Quantum Dynamics

Area of Science:

• Quantum Dynamics
• Atomic and Molecular Physics
• Computational Chemistry

Background:

• Describing radiative decay in complex systems is computationally challenging.
• Existing methods struggle with accuracy and efficiency for ab initio modeling.

Purpose of the Study:

• Develop an efficient and accurate theoretical framework for radiative decay.
• Enable first-principles simulations of photophysical phenomena.

Main Methods:

• Approximated electromagnetic radiation as classical dipole power dissipation.
• Developed a unitary single-electron theory for emission.
• Utilized time-dependent Density Functional Theory (DFT) simulations.

Main Results:

• Achieved unprecedented computational efficiency for ab initio modeling.
• Quantitatively predicted decay rates, natural broadening, and absorption intensities.
• Obtained highly accurate excitation lifetimes for C2+, B+, and Be, matching experimental data.

Conclusions:

• The developed formalism significantly expands the capabilities of quantum dynamics simulations.
• Enables accurate prediction of photophysical processes like fluorescence and time-resolved spectroscopies.
• Provides a powerful tool for understanding and simulating light-matter interactions.