WORK IN PROGRESS

Göttingen & Paderborn, September 12-23, 2022

This block course introduces international students to the state-of-the-art of modern electronic-structure calculations. Theoretical background on methods and materials as well as a hands-on practical course on the CP-PAW code are provided. The course targets physicists and chemists during their masters or early PhD studies.

In the first week (September 12-16, 2022) students attend lectures in the morning to obtain the theoretical background. Afternoons are used for tutorials on using the CP-PAW code under the guidance of tutors. After finishing this part of the course, the participants will be able to independently develop and carry out density-functional calculations as well as analyze and judge their results.

The participants can decide to also attend the second week (September 19-23, 2022) of the course. Participants will carry out guided individual projects which they present in a seminar at the end of the week. A small number of lectures on advanced topics of density-functional calculations will be given as well.

The goal of the course is that participants learn to perform density-functional calculations of molecules and solids. Participants will be able to design electronic structure calculations, perform the calculations, analyze results and evaluate their quality. The second week of the course will provide additional insight into specialized topics of density-functional calculations and practice electronic structure calculations in one dedicated project out of a proposed selection or from own ideas if suitable.

The course is jointly organized by the Institute for Theoretical Physics of Clausthal University of Technology, the Institute for Theoretical Physics of Georg-August University Göttingen, the University Paderborn, the Paderborn Center for Parallel Computing, 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 of the CRC 1073.

The course will take place in Göttingen and Paderborn. It is planned to have the course in-person again if it is considered safe and Covid-19 regulations allow it. Computing resources for the tutorial and projects are provided by the Noctua 2 Supercomputer at PC² in Paderborn.

Participants will attend lectures and tutorials in-person at both locations simultaneously. Lectures will be streamed interactively to the other location so all participants can ask questions.
A poster session will be hosted for scientific exchange. Please select during registrations whether you want to contribute with a poster.
Furthermore, coffee/lunch breaks and a (voluntary) social dinner offer time to discuss, socialize, and network.

We offer an online access to the course (lecture/tutorial) if in-person attendance is not possible due to for example travel restrictions from other countries. Please provide a reason in the appropriate field during registration. Please understand, that in-person attendance is heavily advised and we might not be able to provide the same amount of support.

If you want to listen to the lectures only and not participate in the tutorial or project work, you can do so online. Please select the correct registration category to not take away places from participants wanting to attend the tutorial. Listen-only places are not limited but will grant no certificate of attendence.

• Göttingen and Paderborn
• use resources from noctua2 from PC2
• in person
  • book cancelable accomodation and travel
• in case of permitting regulations
  • course will happen in online format as in the past two years
  • only computer/laptop with internet access is necessary

This is a short outline of the courses program. A detailed timetable can be found on the event page. The schedule of the second week will be adapted to the needs and interests of the participants.

The course in the first week consists of two lecture series 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

In the second week the focus is on individual guided projects.

• Lecture “Advanced Topics of Density-Functional Calculations”
  transition-state theory, ab-initio thermodynamics
• Guided individual projects
  Participants 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. Examples of projects are:
  • Ruby: Impurities and Optical Transitions
  • Hydrogen Diffusion in Palladium
  • Scanning-Tunneling-Miscroscope Images of Graphene and Adsorbed Atoms
  • Pressure-Volume Phase Diagram of Silicon
  • Schottky Barrier of Silicon on Aluminium: Interfaces
  • Bimolecular Nucleophilic Substitution S_N2
  • Buckled-Dimer Reconstruction of the Si(001) Surface
• Seminar
  participants present their project to the group

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.

There is no admission fee. However, the number of places is limited and interested students need to apply through the registration form found on the event page. 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 appropriate fields of the registration page.

We will inform applicants via e-mail about their admission.