[QE-users] ABS for metal

[Timrov Iurii]

Dear Mohammed A. Abdelati,


The TDDFPT package of Quantum ESPRESSO can only be used to compute absorption spectra of finite systems (molecules). Smearing cannot be used (occupations="smearing").


The absorption spectra of metallic systems can be computed in the independent-particle approximation using the epsilon.x program (see PP/src/epsilon.f90). The Yambo code is interfaced with Quantum ESPRESSO, and I think (but I am not sure) it can be used to compute absorption spectra of metallic systems using advanced methods (please check the Yambo website for more details: http://www.yambo-code.org/).


HTH


Regards,

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 Mohamed Ahmed Abd-Elati <maa at niles.edu.eg>
Sent: Wednesday, February 27, 2019 9:19:16 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] ABS for metal

Dear all
I am so sorry if my question is trivial.
Is available in new version QE to study absorption spectroscopy (ABS) for metallic systems? Can you Please provide me by reference if available?
Thanks in advanced
Mohammed A. Abdelati
Assistant Lecturer
Laser Applications in Metrology Photochemistry and Agriculture (LAMPA) Department, National Institute of Laser Enhanced Sciences (NILES), Cairo University, Giza, Egypt.
Mobile   +20 1009752922
Home    +201152605076
E-mail    ma1986ff at yahoo.com<mailto:ma1986ff at yahoo.com>
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