[CP2K-user] [CP2K:19238] Re: About the Block Localized Wave Functions in CP2K

ghifi37 ghifi37 at gmail.com
Sat Sep 9 14:36:33 UTC 2023

I checked the CP2K literature "CP2K: An electronic structure and molecular 
dynamics software package - Quickstep: Efficient and accurate electronic 
structure calculations", and found:

[image: Screenshot from 2023-09-09 22-32-33.png]

[image: Screenshot from 2023-09-09 22-34-35.png]

Does it mean that CP2K supports BLW-EDA officially?

On Saturday, September 9, 2023 at 9:02:18 PM UTC+8 ghifi37 wrote:

> Hello all,
> It's said that the energy decomposition analysis based on block localized 
> wave functions (BLW-EDA) has been implemented in CP2K in the literature 
> "Energy Decomposition Analysis for Metal Surface–Adsorbate Interactions by 
> Block Localized Wave Functions(DOI: 10.1021/acs.jctc.8b00957)". However, I 
> failed to find anything about BLW-EDA in the CP2K manual or groups except 
> something about ALMO. 
> Would you please advise me on some keywords about BLW-EDA in the input 
> file for CP2K? Anything is welcome!

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