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Updated: May 31, 2026
10:52
Direct Imaging of Laser-driven Ultrafast Molecular Rotation
Published on: February 4, 2017
Time-dependent density-functional theory simulation for electron-ion dynamics in molecules under intense laser pulses
Y Kawashita1, T Nakatsukasa, K Yabana
1Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8571, Japan.
Summary
We developed a simulation method for molecular electron and ion dynamics using time-dependent density-functional theory. This approach analyzes the Coulomb explosion mechanism in molecules subjected to intense laser pulses.
Area of Science:
- Computational chemistry
- Molecular dynamics
- Quantum mechanics
Background:
- Understanding molecular behavior under extreme conditions like intense laser fields is crucial.
- Simulating the coupled electron-ion dynamics presents significant computational challenges.
Purpose of the Study:
- To develop and implement a novel simulation method for describing three-dimensional molecular dynamics.
- To investigate the Coulomb explosion mechanism of the H(2)S molecule under intense ultrashort laser pulses.
Main Methods:
- Utilizing time-dependent density-functional theory (TDDFT) for electron dynamics via a real-space, real-time approach.
- Employing classical mechanics with the Ehrenfest method for ion dynamics.
- Implementing a parallelized code for efficient computation on massively parallel systems.
Main Results:
- Successfully simulated the three-dimensional dynamics of electrons and ions in the H(2)S molecule.
- Investigated the underlying mechanism of Coulomb explosion induced by intense laser fields.
Conclusions:
- The developed simulation method provides a robust framework for studying molecular dynamics under extreme conditions.
- The study offers insights into the complex processes governing molecular fragmentation under intense laser irradiation.
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