[QE-users] Temperature dependent Fermi level

[Mahmoud Payami Shabestari]

Dear LIANG,

Hi.

As long as the energy functional is a convex one, you get the GS properties.

In the DFT+U functional, one is dealing with a multi-minima energy 
functional, so that one has to be careful not to be stuck in metastable 
states.

On temperature effects, as I understand, using smearing for electrons is 
somehow increasing the temperature for the electrons, so that the Fermi step 
function of electron occupations gets the Fermi-Dirac distribution shape for 
T>0.

You may also take into account the expansion of lattice constants as 
parametrized by temperature.

I think for a consistent temperature-dependent calculations, one needs to 
run MD.



Bests,

Mahmoud Payami

NSTRI, AEOI, Tehran, Iran



Email: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
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From: LEUNG Clarence <liangxy123 at hotmail.com>
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Date: Tue, 23 Nov 2021 06:37:28 +0000
Subject: [QE-users] Temperature dependent Fermi level



Dear QE users and developers,

 

Recently, I calculate Fermi level and Work function by QE. I wonder the work 
function we obtained is at ground state? it is possible consider temperature 
effect and temperature correction?

It is very appreciated that you can give me some suggestions.

 

Thanks!

Best regards,

LIANG Xiongyi

Postdoctoral Fellow

Hong Kong Quantum AI Lab

The University of Hong Kong

 
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