We have located links that may give you full text access.
On the breakdown of the Ehrenfest method for molecular dynamics on surfaces.
Journal of Chemical Physics 2018 December 8
Due to a continuum of electronic states present in periodic systems, the description of molecular dynamics on surfaces poses a serious computational challenge. One of the most used families of approaches in these settings are friction theories, which up to a random fluctuating force term are based on the Ehrenfest approach. Yet, a mean-field treatment of electronic degrees of freedom in the Ehrenfest method makes this approach inaccurate in some cases. Our aim is to clarify when Ehrenfest breaks down for molecular dynamics on surfaces. Answering this question provides limits of applicability for more approximate friction theories derived from Ehrenfest. We assess the Ehrenfest method on one-dimensional, numerically exactly solvable models with a large but finite number of electronic states. Using the Landau-Zener formula and the Massey parameter, an expression that determines when Ehrenfest breaks down is deduced.
Full text links
Trending Papers
A Personalized Approach to the Management of Congestion in Acute Heart Failure.Heart International 2023
Potential Mechanisms of the Protective Effects of the Cardiometabolic Drugs Type-2 Sodium-Glucose Transporter Inhibitors and Glucagon-like Peptide-1 Receptor Agonists in Heart Failure.International Journal of Molecular Sciences 2024 Februrary 21
The Effect of Albumin Administration in Critically Ill Patients: A Retrospective Single-Center Analysis.Critical Care Medicine 2024 Februrary 8
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app