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Hands-on course on density-functional calculations Time: Place: Format: ECTS: Organizer: Contact: Register: October 7-11, 2019 (1 week) optional: October 7-18 (2 weeks) Göttingen University lectures and computer-hands-on 3 credits (6 credits for 2-week course) P.E. Blöchl and M. ten Brink [email protected] www2.pt.tu-clausthal.de/atp/handson.html Learn to perform density-functional calculations of molecules and solids Theoretical basis of first-principles calculations. density-functional theory, ab-initio molecular dynamics, electronic- structure methods Understanding electronic structure and chemical bonds patterns of bonding, from bonds to bandstructures, from atoms to solids, comprehend structures Practice course using the CP-PAW code package Step-by-step introduction under the guidance by experienced tutors. Guided projects (2nd week, optional) advanced lectures and individual projects, seminar Courses will be accompanied by detailed course materials. -4 -2 0 2 4 6 8 10 12 14 E(eV) h + Γ X W L Γ K X -5 0 5 10 silicon

Hands-on course on density-functional calculations...density-functional theory, ab-initio molecular dynamics, electronic-structure methods Understanding electronic structure and chemical

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Page 1: Hands-on course on density-functional calculations...density-functional theory, ab-initio molecular dynamics, electronic-structure methods Understanding electronic structure and chemical

Hands-on course on density-functional calculations

Time:

Place:Format:ECTS:Organizer:Contact:Register:

October 7-11, 2019 (1 week)optional: October 7-18 (2 weeks)Göttingen University lectures and computer-hands-on3 credits (6 credits for 2-week course) P.E. Blöchl and M. ten [email protected]/atp/handson.html

Learn to perform density-functional 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, comprehend structures

Practice course using the CP-PAW code package Step-by-step introduction under the guidance by experienced tutors.

Guided projects (2nd week, optional)advanced lectures and individual projects,seminarCourses 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

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