We have located links that may give you full text access.
Topologically Correct Quantum Nonadiabatic Formalism for On-the-Fly Dynamics.
Journal of Physical Chemistry Letters 2017 January 20
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from electronic structure programs. However, conical intersections frequently occurring in this representation introduce nontrivial geometric or Berry phases which require a special treatment for adequate modeling of the nuclear dynamics. We analyze two approaches for nonadiabatic dynamics using the time-dependent variational principle and the adiabatic representation. The first approach employs adiabatic electronic functions with global parametric dependence on the nuclear coordinates. The second approach uses adiabatic electronic functions obtained only at the centers of moving localized nuclear basis functions (e.g., frozen-width Gaussians). Unless a gauge transformation is used to enforce single-valued boundary conditions, the first approach fails to capture the geometric phase. In contrast, the second approach accounts for the geometric phase naturally because of the absence of the global nuclear coordinate dependence in the electronic functions.
Full text links
Related Resources
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