[CP2K-user] [CP2K:19246] Re: About the Block Localized Wave Functions in CP2K

[Jürg Hutter]

Hi

maybe this helps, although it is some years old.

https://pc2.uni-paderborn.de/fileadmin/pc2/cp2k_workshop/almo.pdf

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of ghifi37 <ghifi37 at gmail.com>
Sent: Saturday, September 9, 2023 4:36 PM
To: cp2k
Subject: [CP2K:19238] Re: About the Block Localized Wave Functions in CP2K

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

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

[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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