[QE-users] An enquiry about momentum transfer in TDDFPT

[Iurii TIMROV]

Dear Elie,


> How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to that specific path in the Brillouin zone?
> I was thinking that we can set them equal to the coordinates of the k-points along the Gamma -K path


Correct


In the documentation it is written:

Variables:      q1, q2, q3

Description:    The values of the transferred momentum q = (q1, q2, q3) in Cartesian coordinates in units of 2pi/a, where "a" is the lattice parameter.

Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics at live.com>
Sent: Sunday, May 8, 2022 12:49:39 AM
To: Quantum Espresso users Forum
Subject: [QE-users] An enquiry about momentum transfer in TDDFPT

Dear all,

I have a question regarding the momentum transfer q in a TDDFPT calculation.
Let us say I want to calculate how the plasmon peak frequency changes along the Gamma-K path in a hexagonal lattice.
How do we set the (q1,q2,q3) variables in the turbo_eels.x input to point to that specific path in the Brillouin zone?
I was thinking that we can set them equal to the coordinates of the k-points along the Gamma -K path;  this would be then equivalent to a momentum transfer between the Gamma point and a specific point along the G-K path. Does this make sense?

Thanks in advance

Elie A Moujaess
Adjunct professor
Federal university of Rondonia
Porto Velho
Brazil
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