International hands-on course on density-functional calculations

Sept. 6-11, 2021 (One-week course) and Sept. 6-17, 2021 (Two-week course)

Corona-style online format!

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 6-10, 2021 September 6-17, 2021
 The teaching material will be distributed ahead of time. (Early or mid-August.)
 Some support will be given ahead of time.
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
Organizers:   P.E. Blöchl and M. ten Brink
Registration: is over
Contact:   E-Mail: handson@pt.tu-clausthal.de
UniVZ
U. Göttingen
534590
534078
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.

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 6, 2021
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 7, 2021
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
Wednesday, September 8, 2021
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 9, 2021
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 10, 2021
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 13, 2021
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 14, 2021
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 15, 2021
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 16, 2021
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 17, 2021
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.
    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.
  • Project descriptions for the second-week will be provided on an individual basis.

Evaluations

Summary of the student's opinion of the course 2019 (TUC), 2018 (TUC), 2018 (GAU), 2017, 2016, 2015, 2014.

Previous hands-on courses


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