Day 1- Monday, January 16
Room: Kastler Lecture Hall (AGH)
Date: 16 Jan 08:30 - 18:30
On-line video lectures recorded during the Workshop are available on the MaX (EU Centre of Excellence for Materials design at the Exascale) portal. A Docker image was also create for this Workshop, including most of the material (script, input files, pseudopotentials, etc..) used for the lab-sessions. !!! Link on overview page. !!!
Timetable | Contribution List
Displaying 4 contributions out of 4
DFT fundamentals: from theory to practice. Hohenberg-Kohn-Sham theory; variational principle; Hellman-Feynman th and energy derivatives.
Presented by S. BARONI on 16/1/2017 at 9:30
DFT hands on: total energy scf calculations, optimizations, bands, dos, and post-processing; insulators vs metals (k-points); SCs: defects, isolated systems, surfaces.
Presented by P. GIANNOZZI, PRESENTED BY IURII TIMROV on 16/1/2017 at 15:30
Presented by R. INNOCENTE on 16/1/2017 at 13:00
Presented by R. GEBAUER on 16/1/2017 at 11:00