Announcement: Poster
This block course introduces international students to the
state-of-the-art of modern electronic-structure calculations. The
course provides the theoretical background on methods and materials as
well as a hands-on practical course on the CP-PAW code. The course
targets physicists and chemists during their masters or early PhD
studies.
After finishing one week of the course, the students will be able to
independently develop and carry through density functional
calculations as well as to analyze and judge their results.
The participants can decide to attend the course for a second week. In
the second week lectures on advanced topics of density functional
calculations are presented and the students can carry out guided
individual projects which are presented and discussed.
The goal of the course is that students learn to perform density functional 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. The students who also attend the second week of the course will get additional insight into specialized topics of density functional calculations and practise electronic structure calculations in one specialized project out of a proposed selection or from own ideas if suitable.
Organizers: | P.E. Blöchl, M. ten Brink and R. Schade | |
E-Mail: handson2018@pt.tu-clausthal.de
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UniVZ U. Göttingen |
number 534590
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number 534078
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UniVZ TU Clausthal: |
number S 2400
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number S 2400
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You can take either of the lines 21, 22 or 23 until the bus stop "Tammannstraße". From the campus apartment you can enter the same lines from the next bus stop "Blauer Turm", which is located in the street "Kreuzbergring", the large street to the left after following the "Weender Landstraße" 100 meter to the south. Again you can take the lines 21, 22 or 23 until the bus stop "Tammannstraße".
The physics building is directly across the street.
Enter the physics building through the main entrance, then turn right and follow the corridor till you arrive at a foyer-like room and turn right again to find the lecture hall HS5.
The course in the first week consists of two lecture series taking place in the morning and practice sessions in the afternoon.
Monday, September 3, 2018 | |
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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 |
18:00- | dinner at Göttingen town center (at own expense) |
Tuesday, September 4, 2018 | |
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 |
14:00-17:00 | Hands-on: Optimization and electronic structure of the malonaldehyde |
17:00-19:00 | Postersession (in front of HS5) |
Wednesday, September 5, 2018 | |
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 6, 2018 | |
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 7, 2018 | |
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 |
The course in the second week consists of:
The schedule of the second week will be adapted to the needs and interests of the students.