Chemical Reactivity and Spectroscopy Explored From QM/MM Molecular Dynamics Simulations Using the LIO Code

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Density Functional Theory (DFT) is a powerful quantum mechanical modeling method.
• Molecular Dynamics (MD) simulations are crucial for studying dynamic processes.
• Integrating DFT with MD (QM/MM DFT) allows for accurate simulations of complex systems.

Purpose of the Study:

• To present advances in the development and applications of the LIO code.
• To enable efficient QM/MM DFT molecular dynamics simulations.
• To showcase LIO's capability in calculating chemical reactivity and optical properties.

Main Methods:

• Development of LIO, a lab-made code for DFT calculations on GPUs.
• Coupling LIO with classical molecular dynamics engines.
• Optimization of LIO for efficient QM/MM DFT simulations and configurational space sampling.

Main Results:

• Demonstrated efficient molecular dynamics simulations at the QM/MM DFT level.
• Achieved exhaustive sampling of the configurational space.
• Successfully computed free energy profiles for chemical reactivity.
• Calculated vibrational and electronic spectra in various environments.

Conclusions:

• LIO is a highly optimized code for GPU-accelerated QM/MM DFT simulations.
• The code facilitates accurate studies of chemical reactivity and optical properties.
• LIO enables comprehensive analysis of complex systems in solution and biological environments.