The goal of the course is that students learn to perform first-principles calculations of molecules and solids. The students will be able to design electronic structure calculations, perform the calculations, analyze their results and evaluate their quality.
Dates: | September 4-8, 2017 |
Time: | Monday: 8:30-18:00 Tuesday-Friday: 9:00-18:00 |
Place: |
HS5, E.0.109 (morning) A.02.115 (afternoon) Faculty for Physics, Georg-August University Göttingen, Friedrich-Hund-Platz 1, Göttingen |
Organizers: | P.E. Blöchl, and R. Schade |
Contact: | E-Mail: robert.schade@tu-clausthal.de |
UniVZ University Göttingen | number 534078 |
UniVZ TU Clausthal: | number S 2400 |
The course consists of two lecture series taking place in the morning and practice sessions in the afternoon.
Monday, September 4, 2017 | |
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8:30-9:00 | Welcome and Organizational Information |
9:00-10:30 | Theory Lecture: Density functional theory I |
10:30-11:00 | Coffee break and discussions |
11:00-12:30 | Lecture "Electronic structure made simple": Patterns of bonding |
12:30-14:00 | Lunch break |
14:00-17:00 | Hands-on: Optimization and electronic structure of the water molecule |
17:00-19:00 | Postersession |
Tuesday, September 5, 2017 | |
9:00-10:30 | Theory Lecture: Density functional theory II |
10:30-11:00 | Coffee break and discussions |
11:00-12:30 | Lecture "Electronic structure made
simple": Hybrid orbitals and frontier orbitals |
12:30-14:00 | Lunch break |
14:00-18:00 | Hands-on: Optimization and electronic structure of the malonaldehyde |
Wednesday, September 6, 2017 | |
9:00-10:30 | Theory Lecture: Ab-initio molecular dynamics |
10:30-11:00 | Coffee break and discussions |
11:00-12:30 | Lecture "Electronic structure made simple": From bonds to bands |
12:30-14:00 | Lunch break |
14:00-18:00 | Hands-on: Ab-initio molecular dynamics of malonaldehyde |
Thursday, September 7, 2017 | |
9:00-10:30 | Theory Lecture: Projector augmented wave method |
10:30-11:00 | Coffee break and discussions |
11:00-12:30 | Lecture "Electronic structure made simple": The use of symmetry |
12:30-14:00 | Lunch break |
14:00-18:00 | Hands-on: Solids and band structures |
Friday, September 8, 2017 | |
9:00-10:30 | Theory Lecture: Plane waves, k-points and supercells |
10:30-11:00 | Coffee break and discussions |
11:00-12:30 | Lecture "Electronic structure made simple": Patterns of atomic structure |
12:30-14:00 | Lunch break |
14:00-18:00 | Hands-on: Judging the quality |