Announcement: Poster
This block course introduces international students to the stateoftheart of modern electronicstructure calculations. The course provides the theoretical background on methods and materials as well as a handson practical course on the CPPAW 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.
Oneweek course  Twoweek course  
Dates:  September 610, 2021  September 617, 2021 
The teaching material will be distributed ahead of time.
(Early or midAugust.) Some support will be given ahead of time. 

Time:  MondayFriday: 9:0018:00 

Place: 
Recorded lectures are accessed online (Q and A per video conference) Handson 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:  EMail: handson@pt.tuclausthal.de  
UniVZ U. Göttingen 
534590

534078

UniVZ TU Clausthal: 

S2415

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.
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 email about their admission. We will close the registration when the course is fully booked.
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.
The course in the first week consists of two lecture series taking place in the morning and practice sessions in the afternoon.
Monday, September 6, 2021  

8:309:00  Welcome and Organizational Information 
9:0010:30  Theory Lecture: Density functional theory I 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture "Electronic structure made simple": Patterns of bonding 
12:3014:00  Lunch break 
14:0018:00  Handson: Optimization and electronic structure of the water molecule 
Tuesday, September 7, 2021  
9:0010:30  Theory Lecture: Density functional theory II 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture "Electronic structure made
simple": Hybrid orbitals and frontier orbitals 
12:3014:00  Lunch break 
14:0017:00  Handson: Optimization and electronic structure of the malonaldehyde 
Wednesday, September 8, 2021  
9:0010:30  Theory Lecture: Abinitio molecular dynamics 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture "Electronic structure made simple": From bonds to bands 
12:3014:00  Lunch break 
14:0018:00  Handson: Abinitio molecular dynamics of malonaldehyde 
Thursday, September 9, 2021  
9:0010:30  Theory Lecture: Projector augmented wave method 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture "Electronic structure made simple": The use of symmetry 
12:3014:00  Lunch break 
14:0018:00  Handson: Solids and band structures 
Friday, September 10, 2021  
9:0010:30  Theory Lecture: Plane waves, kpoints and supercells 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture "Electronic structure made simple": Patterns of atomic structure 
12:3014:00  Lunch break 
14:0018:00  Handson: Judging the quality 
In the second week the focus is on individual guides projects.
The schedule of the second week will be adapted to the needs and interests of the students.
Monday, September 13, 2021  

9:0010:30  Lecture: "Reactive processes and transitionstate theory" 
10:3011:00  Coffee break and discussions 
11:0012:30  Lecture: "Abinitio thermodynamics" 
12:3014:00  Lunch break 
14:0018:00  Handson: Selfchosen project 
Tuesday, September 14, 2021  
9:0012:30  Handson: selfchosen project 
12:3014:00  Lunch break 
14:0018:00  Handson: selfchosen project 
Wednesday, September 15, 2021  
9:0012:30  Handson: selfchosen project 
12:3014:00  Lunch break 
14:0018:00  Seminar: Preparation of the presentation 
Thursday, September 16, 2021  
9:0012:30  Seminar: Preparation of the presentation 
12:3014:00  Lunch break 
14:0015:30  Seminar: presentations of projects 
15:3016:00  Coffee break and discussions 
16:3018:00  Seminar: presentations of projects 
Friday, September 17, 2021  
9:0010:30  Seminar: presentation of projects 
10:3011:00  Coffee break and discussions 
11:0012:30  Seminar: presentation of projects 
12:3014:00  Lunch break 
14:0018:00  Handson: selfchosen project 