.png){kind=icon}
.png){kind=icon}
Return
Unifying Decoherence and Phase Evolution in Mixed Quantum–Classical Dynamics through Exact Factorization
.png){kind=icon}
OA
AI
DOI：10.1021/acs.jpclett.5c03981.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
We propose mixed quantum–classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron–nuclear correlation terms from the exact coupled time-dependent Schrödinger equations is essential to recover both correct phase dynamics and complete electronic (de)coherence, including their effect on nuclear forces. Benchmark calculations on one- and two-dimensional model systems confirm that the approach accurately captures key nonadiabatic features. The equations therefore provide a rigorous first-principles foundation for mixed quantum–classical description of coupled electron–nuclear dynamics, bringing electronic coherence and phase evolution─long treated through separate heuristic corrections─into a single unified and systematically derived framework.
Keywords:
Algorithms
Computational chemistry
Energy levels
Molecular dynamics
Quantum mechanics
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
T
IF:
0
Papers:
838
Citations:
0