Is that possbile to use orbital free DFT code to to drive ab initio MD in CP2K?

24 views
Skip to first unread message

Wei Chen

unread,
Oct 13, 2021, 9:09:17 PMOct 13
to cp2k
Orbital free DFT(OFDFT) has quasilinear scaling behaviour.  There has been some softwares proposed on OFDFT, such as PROFESS and DFTpy. Is that possible to merge the OFDFT based software with CP2K ?  Or is there a module that can implement this function in CP2K?

Best wishes,

Wei

hut...@chem.uzh.ch

unread,
Oct 14, 2021, 7:33:02 AMOct 14
to cp...@googlegroups.com
Hi

there is a OF method in CP2K (DFT/QS/METHOD OFGPW). However,
this has never been used for production and is not actively
developed. It certainly misses many options from state-of-the-art
implementations.
If you just want to use CP2K as a MD driver for an external program,
it will be easier to use i-Pi or ASE.

regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie E-mail: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Wei Chen"
Sent by: cp...@googlegroups.com
Date: 10/14/2021 03:09AM
Subject: [CP2K:16039] Is that possbile to use orbital free DFT code to to drive ab initio MD in CP2K?

Orbital free DFT(OFDFT) has quasilinear scaling behaviour. There has been some softwares proposed on OFDFT, such as PROFESS and DFTpy. Is that possible to merge the OFDFT based software with CP2K ? Or is there a module that can implement this function in CP2K?

Best wishes,

Wei


--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/11b25867-175c-4fd8-9959-f4b12bfcff9dn%40googlegroups.com.

Wei Chen

unread,
Oct 14, 2021, 9:16:51 PMOct 14
to cp2k
Dear Prof. Hutter,

Thanks very much for your reply !

Best wishes,

Wei
Reply all
Reply to author
Forward
0 new messages