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Multi-configuration electron-nuclear dynamics: An open-shell approach
Cong Wang1, Inga S Ulusoy1, Lucas E Aebersold1
1Department of Chemistry, Michigan State University, 578 S Shaw Lane, East Lansing, Michigan 48824-1322, USA.
The Journal of Chemical Physics
|October 23, 2021
Summary
This study presents a new method for simulating electron-nuclear dynamics in open-shell systems. It accurately calculates molecular properties and spectra for light diatomic molecules.
Area of Science:
- Quantum Chemistry
- Computational Physics
- Molecular Dynamics
Background:
- Simulating electron-nuclear dynamics is crucial for understanding molecular behavior.
- Open-shell systems and spin-unrestricted formalisms present unique computational challenges.
Purpose of the Study:
- To describe a multi-configuration electron-nuclear dynamics method for open-shell systems.
- To apply this method to light-element diatomics and analyze their properties.
- To investigate the use of von Neumann entropies for characterizing spin states.
Main Methods:
- Utilizing a spin-unrestricted formalism for multi-configuration electron-nuclear dynamics.
- Evaluating mean fields with second-order reduced density matrices for electronic and nuclear degrees of freedom.
- Applying the method to calculate equilibrium geometries, electronic energies, dipole moments, and absorption spectra.
Main Results:
- Successful application to light-element diatomics, providing accurate molecular properties.
- Demonstrated capability to compute absorption spectra.
- Comparison of von Neumann entropies for different spin states in a LiH molecule.
Conclusions:
- The developed method offers a robust approach for electron-nuclear dynamics in open-shell systems.
- The calculations provide valuable insights into molecular properties and spectral characteristics.
- Von Neumann entropy serves as a useful tool for analyzing spin states in molecular systems.
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