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Including quantum decoherence in surface hopping.

Giovanni Granucci¹, Maurizio Persico, Alberto Zoccante

¹Dipartimento di Chimica e Chimica Industriale, via Risorgimento 35, 56126 Pisa, Italy. granucci@dcci.unipi.it

The Journal of Chemical Physics

|October 15, 2010

Summary

This summary is machine-generated.

We introduce overlap decoherence correction (ODC) to simulate quantum decoherence in surface hopping. This method improves accuracy by evaluating wavepacket overlaps, validated on model systems and azobenzene.

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Area of Science:

Quantum chemistry
Theoretical chemistry
Computational physics

Background:

Quantum decoherence significantly impacts molecular dynamics simulations.
Standard surface hopping methods often neglect decoherence effects.
Accurate modeling of quantum effects is crucial for understanding chemical reactions.

Purpose of the Study:

To develop a novel method, overlap decoherence correction (ODC), to incorporate quantum decoherence into surface hopping simulations.
To evaluate the performance of the ODC method against established computational techniques.
To provide a more accurate theoretical framework for studying non-adiabatic molecular dynamics.

Main Methods:

The overlap decoherence correction (ODC) method was developed within a surface hopping framework.
The approach utilizes the overlap between approximately time-evolved frozen Gaussian wavepackets.
The key parameter in the ODC scheme is the Gaussian width (σ).

Main Results:

The ODC method was validated against full quantum calculations on three distinct model systems.
Performance was compared with full multiple spawning (FMS) results for the S(1)→S(0) decay in azobenzene.
The results demonstrate the capability of ODC to account for quantum decoherence effects.

Conclusions:

Overlap decoherence correction (ODC) offers a computationally feasible way to include quantum decoherence in surface hopping.
The ODC method shows promising accuracy for simulating quantum dynamics in molecular systems.
This approach enhances the reliability of surface hopping simulations for complex chemical processes.