WIEN2k & Turbomole Workshop
from
Monday, 16 November 2015 (09:00)
to
Friday, 20 November 2015 (19:00)
Monday, 16 November 2015
09:00
Registration
09:00 - 10:00
Room: Auditorium Foyer
10:00
Introduction into Linux and computer cluster usage
10:00 - 11:00
Room: Marie Curie
11:00
Coffee break
Coffee break
11:00 - 11:15
Room: Ground floor
11:15
WIEN2k Lecture I: Introduction to Density Functional Theory and the LAPW method
11:15 - 13:00
Room: Marie Curie and Tesla rooms
13:00
Lunch
Lunch
13:00 - 14:00
Room: Cafeteria
14:00
WIEN2k Lecture II: Introduction to WIEN2k package
14:00 - 16:00
Room: Marie Curie and Tesla rooms
16:00
Coffee break
Coffee break
16:00 - 16:30
Room: Ground floor
16:30
Exercise I: Getting started: struct file, init, scf, charge density, DOS, bands
16:30 - 18:00
Room: Marie Curie and Tesla rooms
Tuesday, 17 November 2015
09:30
Exercise II: Volume and structure optimization
09:30 - 11:00
Room: Marie Curie and Tesla rooms
11:00
Coffee break
Coffee break
11:00 - 11:30
Room: Ground floor
11:30
Exercise III: Testing accuracy: RKmax and k-points
11:30 - 13:00
Room: Marie Curie and Tesla rooms
13:00
Lunch
Lunch
13:00 - 14:00
Room: Cafeteria
14:00
Exercise IV: Testing exchange potentials
14:00 - 16:00
Room: Marie Curie and Tesla rooms
16:00
Coffee break
Coffee break
16:00 - 16:30
Room: Ground floor
16:30
Exercise V: Magnetism
16:30 - 18:00
Room: Marie Curie and Tesla rooms
Wednesday, 18 November 2015
09:30
Exercise VI: Hybrid-DFT
09:30 - 11:00
Room: Marie Curie and Tesla rooms
11:00
Coffee break
Coffee break
11:00 - 11:30
Room: Ground floor
11:30
Exercise VI: Hybrid-DFT
11:30 - 13:00
Room: Marie Curie and Tesla rooms
13:00
Lunch
Lunch
13:00 - 14:00
Room: Cafeteria
14:00
Exercise VII: Core level spectroscopy (XSPEC)
14:00 - 16:00
Room: Marie Curie and Tesla rooms
16:00
Coffee break
Coffee break
16:00 - 16:30
Room: Ground floor
16:30
Exercise VII: Core level spectroscopy (XSPEC) and core-hole effects
16:30 - 18:00
Room: Marie Curie and Tesla rooms
Thursday, 19 November 2015
09:00
Registration
09:00 - 10:00
Room: Auditorium Foyer
10:00
Turbomole: Introduction into Linux and computer cluster usage
10:00 - 11:00
Room: Marie Curie and Tesla rooms
11:00
Coffee break
Coffee break
11:00 - 11:15
Room: Ground floor
11:15
Lecture I: Exploring Potential Energy Surface
11:15 - 12:10
Room: Marie Curie and Tesla rooms
12:10
Lecture II: Hartree-Fock method and beyond
12:10 - 13:00
Room: Marie Curie and Tesla rooms
13:00
Lunch
Lunch
13:00 - 14:00
Room: Cafeteria
14:00
Lecture III: Chemically biased introduction to Density Functional Theory
14:00 - 15:00
Room: Marie Curie and Tesla rooms
15:00
Lecture IV: Introduction to Turbomole package
15:00 - 16:00
Room: Marie Curie and Tesla rooms
16:00
Coffee break
Coffee break
16:00 - 16:30
Room: Ground floor
16:30
Exercise I: The first steps with Turbomole: preparing input files, geometry optimization
16:30 - 18:00
Room: Marie Curie and Tesla rooms
Friday, 20 November 2015
09:30
Exercise II: Further steps in Turbomole: vibrational analysis, electronic properties
09:30 - 11:00
Room: Marie Curie and Tesla rooms
11:00
Coffee break
Coffee break
11:00 - 11:30
11:30
Exercise III: Transition metal compounds
11:30 - 13:00
Room: Marie Curie and Tesla rooms
13:00
Lunch
Lunch
13:00 - 14:00
Room: Cafeteria
14:00
Exercise IV: Intermolecular interactions
14:00 - 16:00
Room: Marie Curie and Tesla rooms
16:00
Coffee break
Coffee break
16:00 - 16:30
Room: 1st floor
16:30
Exercise V: Selected spectroscopies (NMR, UV-Vis) in Turbomole
16:30 - 18:00
Room: Marie Curie and Tesla rooms