Göttingen & Paderborn, September 12-23, 2022

PLAYGROUND: WORK IN PROGRESS

This block course introduces participants to the state-of-the-art of modern electronic-structure calculations. It provides theoretical background on methods and materials together with hands-on practical experience using the CP-PAW code. 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. Tutors guide practice sessions on using the CP-PAW code in the afternoon. After finishing this week of the course, the participants can independently develop and carry out density-functional calculations and subsequently analyze and judge their results.

Participants decide whether to attend the second week of the course (September 19-23, 2022). They will carry out individual guided projects which they will present in a seminar at the end of the week. Additionally, there will be lectures on advanced topics of density-functional calculations.

The goal of the course is that participants learn to perform density-functional calculations of molecules and solids. Participants will learn to design electronic structure calculations, perform the calculations, analyze results and evaluate their quality. The second week provides additional insight into specialized topics of density-functional methods. Participants train electronic structure calculations in one dedicated project out of a proposed selection.

The course is supported and organized by the Institute for Theoretical Physics of the 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 person in Göttingen and Paderborn if it is considered safe and COVID-19 regulations allow it. PC2 in Paderborn provides computing resources for the tutorial and projects on the Noctua 2 Supercomputer.

Participants will attend lectures and tutorials in-person at both locations, with the former streamed interactively to the second venue.
A poster session provides the opportunity 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 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 note that we heavily advise in-person attendance and might not be able to provide the same amount of support.

If you only want to listen to the lectures and not participate in the tutorial or project work, you can do so online. Please select the correct registration category (“lectures only”) to not take away spaces for participants who want to attend the tutorial. Listen-only slots are not limited but will grant no certificate of attendance.

COVID-19 regulations are continuously changing and make planning complex. Participants should plan for an in-person course. However, a change to a virtual event might be necessary. We will make the final decision on 15.08.2022 to create a safe environment and comply with COVID-19 restrictions. We recommend booking refundable travel and accommodation options or waiting until the final decision. If the course is conducted 100% virtually, participants will only require a computer/laptop with internet access.

The following is a short outline of the courses program. A detailed timetable is available on the event page. We will adapt the second week to the participants' needs and interests.

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

There is no admission fee. Participants need to apply through the registration form on the event page as the number of places is limited. Students from Clausthal, Göttingen, and Paderborn University have to register too.

If the course is overbooked, we would 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.

For students from Göttingen University and the Clausthal University of Technology, the one-week course will count for 3 graded credits and includes an oral examination. The two-week course yields 6 graded credits based on the project presentation in the seminar. The respective modules are available on the UniVZ-pages listed in the table above. External students will not be graded but get a certificate of attendance that states the workload and topic of the course. Other universities usually accept this such that you might use it for your masters or PhD lecture quota.