Libra: An open-Source "methodology discovery" library for quantum and classical dynamics simulations.

Area of Science:

• Computational Chemistry
• Molecular Dynamics
• Quantum Mechanics

Background:

• Simulations of quantum and classical molecular dynamics are crucial for understanding chemical processes.
• Nonadiabatic effects, where electronic and nuclear motions are coupled, are essential in many chemical reactions but challenging to simulate.

Purpose of the Study:

• To present the "methodology discovery" library for advanced molecular dynamics simulations.
• To facilitate nonadiabatic molecular dynamics simulations using both model and atomistic Hamiltonians.

Main Methods:

• Development and presentation of the "methodology discovery" software library.
• Implementation of methodologies for treating model and atomistic Hamiltonians uniformly.
• Demonstration of code capabilities using various model and atomistic test cases.

Main Results:

• The library successfully handles quantum and classical dynamics simulations.
• It effectively performs nonadiabatic molecular dynamics with unified Hamiltonian treatment.
• Demonstrated utility in studying simulation methodologies and atomistic nonadiabatic processes.

Conclusions:

• The "methodology discovery" library is a versatile tool for both methodological research and detailed atomistic studies.
• It provides a robust platform for investigating complex nonadiabatic phenomena in molecular systems.