Exact-Factorization Framework for Electron-Nuclear Dynamics in Electromagnetic Fields
Vladimir U Nazarov1, E K U Gross1
1Fritz Haber Research Center for Molecular Dynamics and Institute of Chemistry, Hebrew University of Jerusalem, Jerusalem 9190401, Israel.
Journal of Chemical Theory and Computation
|April 15, 2026
Summary
Exact Factorization theory extends to systems with electromagnetic fields, revealing interplay between magnetic and Berry curvature fields. This nonadiabatic theory confirms compensation in nuclear motion for eigenstates, unlike the Born-Oppenheimer approximation.
Area of Science:
- Quantum mechanics
- Theoretical chemistry
Background:
- Exact Factorization (EF) theory separates nuclear and electronic motion.
- Current approximations struggle with correlated electronic-nuclear motion.
Purpose of the Study:
- Extend EF theory to systems under electromagnetic fields.
- Investigate interplay between magnetic and Berry curvature fields.
- Analyze nonadiabatic effects on nuclear motion.
Main Methods:
- Extension of the Exact Factorization formalism.
- Fully nonadiabatic quantum mechanical treatment.
- Analysis of nuclear equations of motion.
Main Results:
- Revealed interplay between physical magnetic and Berry curvature fields.
- Proved compensation of magnetic and Berry curvature effects in nuclear motion for eigenstates within EF theory.
- Demonstrated a key difference from the Born-Oppenheimer approximation.
Conclusions:
- The Exact Factorization theory accurately describes systems with electromagnetic fields.
- Nonadiabatic effects are crucial for understanding nuclear motion compensation.
- EF theory offers a more general framework than the Born-Oppenheimer approximation.
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