September 4-8, 2017 in Göttingen, Germany

The one-week block yourse 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 the course, the students will be able to independently develop and carry through first-principles calculations as well as to analyze and judge their results.

The course is organized jointly by the Institute for Applied Theoretical Physics of Clausthal University of Technology, the Institute for Materials Physics of the Georg-August University, Göttingen and the CRC1073 "Atomic Scale Control of Energy Conversion funded by the German Research foundation DFG.

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: September 4-8, 2017
Time: Monday: 8:30-18:00
Tuesday-Friday: 9:00-18:00
Place: HS5, E.0.109 (morning)
A.02.115 (afternoon)
Faculty for Physics, Georg-August University Göttingen,
Friedrich-Hund-Platz 1, Göttingen
Organizers: P.E. Blöchl, and R. Schade
Contact: E-Mail: robert.schade@tu-clausthal.de
UniVZ University Göttingen number 534078
UniVZ TU Clausthal: number S 2400

Program

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

  • Lecture "Theoretical basis of first-principles 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 first-principles calculations
Monday, September 4, 2017
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
14:00-17:00 Hands-on:
Optimization and electronic structure of the water molecule
17:00-19:00 Postersession
Tuesday, September 5, 2017
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, September 6, 2017
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 7, 2017
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 8, 2017
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

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.

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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