International hands-on course on density-functional calculations
Sept. 7-11, 2020 (One-week course) and Sept. 7-18, 2020 (Two-week course)
Corona-style online format!
Registration is closed closed!
The course is limited to approximately 20 participants. The next Hands-on course is planned for September 2021. We plan to open the registration again in spring 2021.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 part one 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 also part two of the course. In the second part, the students carry out guided individual projects which they presented in a seminar. A small number of lectures on advanced topics of density functional calculations will be given.
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 7-11, 2020 | September 7-18, 2020 |
|
The teaching material will be distributed ahead of time.
(Early or mid-August.) Some support will be given ahead of time. |
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| Time: | Monday-Friday: 9:00-18:00 |
|
| Place: |
Recorded lectures are accessed online (Q and A per video conference) Hands-on sessions will be performed via a Web interface Seminar will be given per video conference |
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| Organizers: | P.E. Blöchl and M. ten Brink | |
| Registration: | Registration | |
| Contact: | E-Mail: handson@pt.tu-clausthal.de | |
| UniVZ U. Göttingen |
534590
|
534078
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| UniVZ TU Clausthal: |
|
S2415
|
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.
Credits
For students from Göttingen University and Clausthal University of Technology, the one-week course will count for 3 credits and the two-week course for 6 credits. The one-week course will be tested in an oral examination, while the requirements of the two-week course will be a project presentation in the seminar. 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.
Admission
There is no admission fee. However, the number of places is limited and interested students need to apply through the registration form. Registration is also required for students from Clausthal University of Technology and Göttingen University.If the course is overbooked, we need to make a selection. To aid this process, please inform us of your scientific/educational background and your motivation to participate in the last field of the registration page.
We will inform applicants via e-mail about their admission. We will close the registration when the course is fully booked.
Know each other
One problem of an online teaching format is that students have difficulties getting to know each other. It is recommended that participants introduce themselves on 1-2 pages (pdf). Upon request, we can combine these pages into a pdf booklet that is distributed among the participants.Program: Corona style
Under normal circumstances the course is a one-week or two-week block course. The time table given below describes this format. Following the time table should also work under Corona conditions. Note, however, that the duration of recorded lectures adhere only approximately to the time table.Under Corona conditions, we provide material ahead of time in order to build in more flexibility. The reason is the very tight schedule of the course, which does not allow to respond to unforeseen complications. Students can exploit this flexibility to integrate the course better into their own work flow.
It is recommended that students view the lectures ahead of time. We will provide access to the material as soon as possible. (probably early August.) There is an advantage to it, namely that the theoretical background is known by the time when you practice it.
As soon as we are ready, we will also provide access to our computers and distribute material for the practice session. You may even be able to complete the entire course with the exception of the seminar before the official dates.
While we will do our best to respond to questions and provide guidance, be prepared that it will not be as intense as in the high time.
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 7, 2020 | |
|---|---|
| 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, September 8, 2020 | |
| 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 9, 2020 | |
| 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 10, 2020 | |
| 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 11, 2020 | |
| 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
In the second week the focus is on individual guides projects.
- Lecture "Advanced topics of density functional
calculations"
- Transition-state theory
- Ab-initio thermodynamics
- Guided individual projects
Students will study one of several problems. The projects are chosen to cover a range of typical applications. Furthermore, they represent classical questions from solid-state physics and chemistry. Students with specific interests can suggest the problem beforehand to us. Examples of projects are:- Ruby: impurities and optical transitions
- Hydrogen diffusion in palladium
- Scanning-tunneling-microscope images of graphene and adsorbed atoms
- Pressure-volume phase diagram of silicon
- Schottky barrier of silicon on aluminium: interfaces
- Bimolecular nucleophilic substitutiuon SN2
- The buckled dimer reconstruction of the Si(001) surface
- Seminar, where participants present their project
The schedule of the second week will be adapted to the needs and interests of the students.
| Monday, September 14, 2020 | |
|---|---|
| 9:00-10:30 | Lecture: "Reactive processes and transition-state theory" |
| 10:30-11:00 | Coffee break and discussions |
| 11:00-12:30 | Lecture: "Ab-initio thermodynamics" |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Hands-on: Self-chosen project |
| Tuesday, September 15, 2020 | |
| 9:00-12:30 | Hands-on: self-chosen project |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Hands-on: self-chosen project |
| Wednesday, September 16, 2020 | |
| 9:00-12:30 | Hands-on: self-chosen project |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Seminar: Preparation of the presentation |
| Thursday, September 17, 2020 | |
| 9:00-12:30 | Seminar: Preparation of the presentation |
| 12:30-14:00 | Lunch break |
| 14:00-15:30 | Seminar: presentations of projects |
| 15:30-16:00 | Coffee break and discussions | 16:30-18:00 | Seminar: presentations of projects |
| Friday, September 18, 2020 | |
| 9:00-10:30 | Seminar: presentation of projects | 10:30-11:00 | Coffee break and discussions |
| 11:00-12:30 | Seminar: presentation of projects |
| 12:30-14:00 | Lunch break |
| 14:00-18:00 | Hands-on: self-chosen project |
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.
- Project descriptions for the second-week will be provided on an individual basis.
Slides
Handouts of the slides will be provided during the course.Evaluations
Summary of the student's opinion of the course 2019 (TUC), 2018 (TUC), 2018 (GAU), 2017, 2016, 2015, 2014.Previous hands-on courses