Feature request: DFT+U scheme (Liechtenstein) with explicit U and J

[robinzyb]

Dear CP2K developers,

is that possible to add the rotationally invariant DFT+U scheme with explicit U and J, as introduced by Liechtenstein? Liechtenstein scheme To my knowledge, semiconducting MnO2 will open its band gap only if the explicit exchange interaction (J) is considered. Hybrid functional is also nice, but it will be rather expensive for large systems.

See comparison between (a) and (c) in this paper (doi: 10.1103/PhysRevB.86.205126)

[mkrack]

The DFT+U approach of Liechtenstein is not yet implemented in CP2K/QS (DFT module Quickstep). This is still on my to-do list. A separate U and J treatment is only available via the PW_DFT interface to SIRIUS, currently.

[mattatlincoln]

Dear Matthias, I am aware of a group that has implemented this and am encouraging them to commit into the code base. Perhaps can merge some of the implementations together (they also implemented Lowdin forces...). Matt

Dr. Matt Watkins | Professor of Chemical Physics School of Mathematics and Physics University of Lincoln. Brayford Pool, Lincoln, Lincolnshire. LN6 7TS tel: +44 (0)1522 835867 mattatlincoln.github.iohttps://mattatlincoln.github.io/

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From: Matthias Krack @.> Sent: 10 November 2022 13:05 To: cp2k/cp2k @.> Cc: Subscribed @.***> Subject: Re: [cp2k/cp2k] Feature request: DFT+U scheme (Liechtenstein) with explicit U and J (Issue #2391)

Hi

The DFT+U approach of Liechtenstein is not yet implemented in CP2K/QS (DFT module Quickstep). This is still on my to-do list. A separate U and J treatment is only available via the PW_DFT interface to SIRIUS, currently.

Best

Matthias

From: Yongbin Zhuang @.> Date: Thursday, 10 November 2022 at 13:51 To: cp2k/cp2k @.> Cc: Subscribed @.***> Subject: [cp2k/cp2k] Feature request: DFT+U scheme (Liechtenstein) with explicit U and J (Issue #2391)

Dear CP2K developers,

is that possible to add the rotationally invariant DFT+U scheme with explicit U and J, as introduced by Liechtenstein? Liechtenstein schemehttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.52.R5467 To my knowledge, semiconducting MnO2 will open its band gap only if the explicit exchange interaction (J) is considered. Hybrid functional is also nice, but it will be rather expensive for large systems.

See comparison between (a) and (c) in this paper (doi: 10.1103/PhysRevB.86.205126) [Screen Shot 2022-11-10 at 20 50 12]https://user-images.githubusercontent.com/38876805/201095955-19cb7237-6941-4aa7-be98-954238f734b1.png

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[mkrack]

@mattatlincoln Great to learn about that. Looking forward to the PR.

[robinzyb]

@mattatlincoln Great to see that. Looking forward too!