[CP2K-user] [CP2K:22063] Re: NEGF in CP2K

[Dmitry Ryndyk]

Dear Michael,

One example. If you run regtest-negf-2, you may find the result in 
regtest-negf-2_2024.png, which is incorrect. New code gives 
regtest-negf-2_2024.png.

Best wishes,
Dmitry

Michael LaCount schrieb am Samstag, 24. Januar 2026 um 06:28:23 UTC+1:

> I noticed in the 2026.1 release of CP2K a new feature 'NEGF: New method to 
> extract the matrix Hamiltonians for electrodes'. I have been running NEGF 
> calculations using an earlier version of CP2K 2024.2, is there a notable 
> performance or accuracy difference with the new method (or from other 
> changes to NEGF)?
>
> I also just found the SMEAGOL NEGF interface option, I am unfamiliar with 
> SMEAGOL and would like to ask if there is any advantage to using that 
> interface vs the internal CP2K NEGF routines?

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