The 2014 CP-PAW hands-on course on first principles calculations is a one-week course organized jointly by the Institute for Theoretical Physics of Clausthal University of Technology and the Institute for Materials Physics of the Georg-August University, Göttingen and the CRC1073 "Atomic Scale Control of Energy Conversionfunded by the German Research foundation DFG. The course targets PhD students of the Collaborative Research Center CRC1073 as well as students of both organizing universities.
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: | October 6-10, 2014 |
Time: | Monday: 8:30-18:00 Tuesday-Friday: 9:00-18:00 |
Place: | Hörsaal 5 = E00.109 (morning)
and A.02.115 (afternoon) Physics Building of the Georg-August University Friedrich-Hund-Platz 1, Göttingen |
Organizers: | P.E. Blöchl, Ch. Jooss, and R. Schade |
Contact: | E-Mail: robert.schade@tu-clausthal.de |
The course consists of two lecture series taking place in the morning and practice sessions in the afternoon.
Monday, October 6, 2014 | |
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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 |
14:00-18:00 | Hands-on: Optimization and electronic structure of the water molecule |
Tuesday, October 7, 2014 | |
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, October 8, 2014 | |
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, October 9, 2014 | |
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, October 10, 2014 | |
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 |