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Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

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Fully-Integrated Surface Hopping as Quantum Decoherence Correction in Nonadiabatic Dynamics.

Daeho Han¹, Mohammad Shakiba¹, Alexey V Akimov¹

¹Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260, United States.

The Journal of Physical Chemistry Letters

|July 5, 2025

Summary

This study introduces a novel surface hopping method for nonadiabatic molecular dynamics. It efficiently calculates quantum system dynamics without multiple trajectories, offering a new approach to decoherence correction.

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Area of Science:

Computational Chemistry
Quantum Dynamics
Materials Science

Background:

Nonadiabatic molecular dynamics simulations are crucial for understanding chemical processes.
Standard surface hopping methods often require numerous trajectories, increasing computational cost.
Accurate modeling of decoherence is essential for reliable simulations.

Purpose of the Study:

To present a fully integrated surface hopping approach for nonadiabatic molecular dynamics in extended atomistic systems.
To develop a computationally efficient method for simulating quantum population dynamics.
To provide a new perspective on decoherence correction in nonadiabatic dynamics.

Main Methods:

A novel surface hopping approach is developed, integrating population dynamics resummation.
The method avoids on-the-fly hopping processes by summing all histories of coherent evolution.
It incorporates wave function collapses to represent decoherence correction.

Main Results:

The proposed method achieves converged population dynamics with modest computational cost.
It eliminates the need for multiple surface hopping realizations.
Performance is validated against standard methods using a spin-boson model and fullerene system.

Conclusions:

The integrated surface hopping approach offers an efficient and accurate alternative for nonadiabatic molecular dynamics.
This method provides a robust way to handle decoherence in complex quantum systems.
The findings have implications for simulating chemical reactions and material properties.