We have located links that may give you full text access.
Direct diabatization based on nonadiabatic couplings: the N/D method.
Physical Chemistry Chemical Physics : PCCP 2018 November 8
Diabatization converts adiabatic electronic states to diabatic states, which can be fit with smooth functions, thereby decreasing the computational time for simulations. Here we present a new diabatization scheme based on components of the nonadiabatic couplings and the adiabatic energy gradients. The nonadiabatic couplings are multi-dimensional vectors that are singular along conical intersection seams, and this makes them essentially impossible to fit; furthermore they have unphysical aspects due to the assumptions of the generalized Born-Oppenheimer scheme, and therefore they are not usually used in diabatization schemes. However, we show here that the nonadiabatic couplings can provide a route to obtaining diabatic states by using the sign change of the energy gradient differences of adiabatic states on paths through conical intersections or locally avoided crossings. We present examples applying the method successfully to several test systems. We compare the method to other diabatization methods previously developed in our group.
Full text links
Related Resources
Trending Papers
Systemic lupus erythematosus.Lancet 2024 April 18
Should renin-angiotensin system inhibitors be held prior to major surgery?British Journal of Anaesthesia 2024 May
Autoimmune Hemolytic Anemias: Classifications, Pathophysiology, Diagnoses and Management.International Journal of Molecular Sciences 2024 April 13
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