Computationally enabling surface-hopping dynamics on the Anderson-Holstein Hamiltonian.

Chinmay S. Pradhan; Amber Jain

doi:10.1039/d5cp04652a

January 1, 2026Physical Chemistry Chemical Physics

Computationally enabling surface-hopping dynamics on the Anderson-Holstein Hamiltonian.

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Key Points

The study aims to explore the limitations of traditional methods for modeling electron-electron interactions in molecular systems at metal surfaces.
Develops a computational framework for surface-hopping dynamics
Utilizes the Anderson-Holstein Hamiltonian
Analyzes electron-electron interactions in molecular orbitals
Identifies discrepancies in electron dynamics when using mean-field approaches
Demonstrates that surface-hopping dynamics provide deeper insights into electron interactions
Suggests improved accuracy for modeling molecular behavior at metal surfaces

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Implication

Computational modeling examines electron dynamics in molecular orbitals interacting with metals, suggesting new insights.

Abstract

The electron-electron repulsion in molecular orbitals interacting with metals is often treated using a mean-field approach or is ignored altogether while examining the dynamics of molecules at metal surfaces. This...

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Cite This Study

Pradhan et al. (2026) studied this question.

synapsesocial.com/papers/699e91b2f5123be5ed04f695 https://doi.org/10.1039/d5cp04652a

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Computationally enabling surface-hopping dynamics on the Anderson-Holstein Hamiltonian.

Key Points

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Implication

Abstract

Discussion

Cite This Study

Computationally enabling surface-hopping dynamics on the Anderson-Holstein Hamiltonian.

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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