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 <[email protected]> on behalf of Mohamed Ahmed Abd-Elati <[email protected]> Sent: Wednesday, February 27, 2019 9:19:16 AM To: [email protected] 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 [email protected]<mailto:[email protected]>
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