International hands-on course on density functional calculations

September 3-7, 2018 (One-week course) and September 3-14, 2018 (Two-week course) in Göttingen, Germany

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.

One-week course Two-week course
Dates: September 3-7, 2018 September 3-14, 2018
Time:   Monday: 8:30-18:00
  Tuesday-Friday: 9:00-18:00
Place:   HS5, E.0.109 (morning)
  SR1, SR2 or C.00.106 (TBD) (afternoon)
  Faculty for Physics, Georg-August University Göttingen,
  Friedrich-Hund-Platz 1, Göttingen
  further details will follow.
Organizers:   P.E. Blöchl, M. ten Brink and R. Schade
Registration:   Registration
Contact:   E-Mail: handson2018@pt.tu-clausthal.de
UniVZ
U. Göttingen
number 534590
number 534078
UniVZ
TU Clausthal:
number S 2400
number S 2400

The course is organized jointly by the Institute for Theoretical Physics of Clausthal University of Technology, the Institute for Theoretical Physics of the Georg-August University, Göttingen and the CRC 1073 Atomic Scale Control of Energy Conversion funded by the German Research foundation DFG.
The course is part of the Integrated research training group (IRTG) of the CRC 1073.

Admission

PLEASE NOTE: The deadline has passed. However, you can still apply through the registration form. In this case you will enter the waiting list and we will let you if someone cancels their participation. Students from Technical University Clausthal or Göttingen University will get preferential treatment.

There is no fee for the participation in the course. Interested students should apply before May 15st, 2018 through the registration form. In case the course is overbooked, we need to make a selection shortly after the deadline. In order to help us with this process, please inform us of your scientific/educational background and of your specific interests in the participation in the last field of the registration page.
We will inform applicants via e-mail about their admission shortly after the deadline for applications.
If there are still seats available in the course, we will also consider applications through the registration form after the deadline (on a first-come-first-serve basis).
We would like to ask students from the Göttingen University and the Clausthal University of Technology to also register via the registration form, so that we can coordinate everything, because students from one university can't access the StudIP of the other university. We have blocked some seats in the course for participants from Göttingen University and Clausthal University of Technology and will also consider registrations after the deadline.

Exam

We offer an examination with 3 credits for the one-week course, and 6 credits for the two-week course to students from Göttingen University and Clausthal University of Technology. The respective modules are listed on the UniVZ-pages listed in the table above. External students will receive a certificate of attendance, that states the workload and topic of the course. This is usually accepted by other universities, so that you can use this course for your masters or PhD lecture quota.

Visa

You may need an invitation letter to apply for a visa to enter Germany. You can request such a letter on the last field on the registration form.

Financial Support

Unfortunately, we can not provide any financial support.

Accommodation

You will need accommodation beginning Sunday, Sept. 2, because the course starts early in the morning on Monday. We blocked some rooms for our participants at the hotels:
  • B&B Hotel Göttingen-City (60-70 Euro per person and night without breakfast) close to the train station Göttingen. (mostly one-week rooms 3.9.-7.9.)
  • campus apartments Göttingen (~50 Euro per person and night without breakfast), a 10 min. walk from the train station Göttingen. (only two-week rooms 3.9.-14.9.). Unfortunately they have no english webpage, you can directly contact them under their phone number: +49 (0) 551 30678690.
These rooms will be available until August, 3rd. In order to access the pre-reserved rooms mention the keyword "TU Clausthal" when you book a room.
Other hotels in and around Göttingen can be found for example via the hotel search. An alternative is for example the Hotel Weender Hof (50 Euro per person and night including breakfast). It is not located in the city center of Göttingen, but close to the physics building (1.4 km distance). Or the Hotel Central (79-99 Euro per person and night including breakfast) in the inner city of Göttingen. Especially also the campus apartment has further rooms available in the moment if you plan for a longer or shorter stay than blocked from us.
For lunch or a snack during the course you can use the university mensa "Nordmensa" (current menu) not far from the physics building or the cafeteria "CaPhy" in the physicis building.

Transport

There is a bus connection from the B&B Hotel close to the train station Göttingen to the physics building every 10 to 20 minutes. To reach the bus station follow the street "Maschmühlenweg" until you reach a large intersection, where you cross the street "Weender Landstraße" and after some meters back to the north you reach the bus stop "Platz der Göttinger Sieben". 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.

Poster session

We plan to have a short poster session, so that the students can get to know each other and to facilitate scientific exchange. Bringing a poster is optional, but encouraged. The poster should be size A0 (841x1189 mm), but smaller ones are also welcome. If you plan to bring a poster, please let us know the (preliminary) title on the registration form.

Program: First week

The course in the first week consists of two lecture series taking place in the morning and practice sessions in the afternoon.

  • Lecture "Theoretical basis of density functional calculations":
    density functional theory, ab-initio molecular dynamics, electronic structure methods, Plane-waves, k-points and supercells.
  • Lecture "Electronic structure made simple:"
    patterns of bonding, from bonds to band structures, the use of symmetry, patterns of atomic structure
  • Practice session "CP-PAW Hands-on":
    Practical exercises using the CP-PAW code for density functional calculations
Monday, September 3, 2018
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

Program: Second week

The course in the second week consists of:

  • Lecture "Advanced topics of density functional calculations"
  • Guided individual projects
  • Seminar, where participants present their project

The schedule of the second week will be adapted to the needs and interests of the students.

Course material

Lecture notes for the CP-PAW Hands-on course

  • The lecture notes "Theoretical basis of first principles calculations" provide further details to the theory lecture. Printed copies will be handed out in the course.
    As preparation before the course, I recommend to read my article "Theory and practice of density-functional theory" (available online)
  • The lecture "Electronic structure made simple" borrows material from the series of ΦSX lecture notes "ΦSX: Quantum Mechanics of the Chemical Bond". These lecture notes are available on the internet: ΦSX series of lecture notes
  • The practice session of the hands-on course is based on a detailed tutorial. Printed copies will be handed out in the course.

Slides

Handouts of the slides will be provided during the course.


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