[QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U

[Timrov Iurii]

Dear Kefan,


If you browse the pw_forum archive on this topic, you will find a lot of useful information.


Hubbard_alpha is used in the framework of constrained DFT (linear response approach), using supercells. Please see M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005).


But there is a more user-friendly way to compute Hubbard U from first principles. It is based on density functional perturbation theory (DFPT). The value of computed U is exactly the same as if you obtain it using the constrained DFT approach mentioned above. Please have a look at this paper: I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018). Please use the latest version of Quantum ESPRESSO 6.5 : there is a code called HP for calculation of U using DFPT.


Greetings,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Kefan Chen <kefanc at nevada.unr.edu>
Sent: Saturday, February 15, 2020 12:41:02 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U

Hi there,

I'm running a calculation with MnO, which I think requires DFT+U feature of QE. However, I don't know how to find an appropriate value for hubbard_u and hubbard_alpha. Could you please guide me on finding the correct value for my calculation?

Thank you very much for your help!

Kefan

Ph.D. student
Department of Chemical and Materials Engineering
University of Nevada, Reno, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200215/dcbe98aa/attachment.html>