International hands-on course on density functional calculations
October 7-11, 2019 (One-week course) and October 7-18, 2019 (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: | October 7-11, 2019 | October 7-18, 2019 |
| Time: | Monday: 8:30-18:00 Tuesday-Friday: 9:00-18:00 |
|
| Place: | Lectures: HS5, E.0.109 (lectures) Hands-on 1st week: C00.110 Hands-on and seminar, 2nd week A02.115 and A02.101 Faculty for Physics, Georg-August University Göttingen, Friedrich-Hund-Platz 1, Göttingen |
|
| Organizers: | P.E. Blöchl and M. ten Brink | |
The course was 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 was part of the Integrated research training group (IRTG) of the CRC 1073.
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, October 7, 2019 | |
|---|---|
| 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, October 8, 2019 | |
| 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, October 9, 2019 | |
| 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, October 10, 2019 | |
| 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, October 11, 2019 | |
| 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.
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.
Evaluations
Summary of the student's opinion of the course 2019 (TUC), 2018 (TUC), 2018 (GAU), 2017, 2016, 2015, 2014.Previous hands-on courses