NEGF in CP2K

[Michael LaCount]

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?

[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