learn to perform ab-initio calculations of molecules and ... · learn to perform ab-initio...
TRANSCRIPT
Hands-on course on first-principles calculations
Time: Place:Format:ECTS:Organizer:Contact:Register:
4-8 September 2017Göttingen University lectures and computer-hands-on3 credits P.E. Blöchl and R. [email protected]/atp/handson.html
Learn to perform ab-initio calculations of molecules and solids
Theoretical basis of first-principles calculations. density-functional theory, ab-initio molecular dynamics, electronic structure methodsUnderstanding electronic structure and chemical bondspatterns of bonding, from bonds to bandstructures, from atoms to solids, basics of magnetism.
Practice course using the CP-PAW code package Step-by-step introduction under the guidance by experienced tutors.Courses will be accompanied by detailed course materials.
-4 -2 0 2 4 6 8 10 12 14E(eV)
h+
Γ X W L Γ K X-5
0
5
10
silicon