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Related Experiment Video

Updated: May 28, 2026

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

Surface hopping with Ehrenfest excited potential.

Sean A Fischer¹, Craig T Chapman, Xiaosong Li

¹Department of Chemistry, University of Washington, Seattle, Washington 98195-1700, USA.

The Journal of Chemical Physics

|October 21, 2011

Summary

This summary is machine-generated.

This study introduces a modified surface hopping method for simulating chemical systems, reducing computational cost for larger molecular simulations by using a mean-field approximation for excited states.

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All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

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Published on: October 9, 2012

Area of Science:

* Computational Chemistry
* Quantum Dynamics
* Theoretical Chemistry

Background:

* Simulating the time evolution of chemical systems is computationally expensive.
* Approximations are necessary for handling large systems.
* Existing methods like standard surface hopping and Ehrenfest dynamics have limitations.

Purpose of the Study:

* To present a modified surface hopping approach for simulating larger chemical systems.
* To reduce the computational cost of quantum calculations.
* To accurately describe disparate reaction channels in chemical dynamics.

Main Methods:

* Developed a modified surface hopping method.
* Incorporated an Ehrenfest-like treatment for excited states.
* Reduced dynamics to transitions between ground and mean-field excited states.

Main Results:

* The modified method shows potential for treating larger systems.
* Achieved a simplified description of excited states.
* Maintained accurate descriptions of various reaction channels.

Conclusions:

* The mean-field approximation for excited states in surface hopping offers a computationally efficient alternative.
* This approach enables the simulation of larger chemical systems.
* It provides a balance between accuracy and computational cost for quantum dynamics.