[QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

[Iurii TIMROV]

These papers describe what can be computed using the TDDFPT module of QE:

- Computer Physics Communications   Volume: 182  Article Number: 1744  Published: APR 2011

- Computer Physics Communications  Volume: 185  Article Number: 2080  Published: MAR 2014

- Computer Physics Communications  Volume: 196  Article Number: 460 Published: 4 JUNE 2015

- Computer Physics Communications   Volume: 280  Article Number: 108500  Published: 2022


HTH


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 José Xavier via users <users at lists.quantum-espresso.org>
Sent: Saturday, April 1, 2023 6:25:03 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs

Dear QE users,

I want to calculate optical properties (dielectric function, refractive index, conductivity, reflectivity, and loss function) of a cristal. Most tutorials show how to do it using epsilon.x.

However, is there another way using TD-DFT with some of the turbo-packages? What can I do to obtain these properties?

Thanks for your help.
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