2014 CP-PAW hands-on course on first-principles calculations

The 2014 CP-PAW hands-on course on first principles calculations is a one-week course organized jointly by the Institute for Theoretical Physics of Clausthal University of Technology and the Institute for Materials Physics of the Georg-August University, Göttingen and the CRC1073 "Atomic Scale Control of Energy Conversionfunded by the German Research foundation DFG. The course targets PhD students of the Collaborative Research Center CRC1073 as well as students of both organizing universities.

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: October 6-10, 2014
Time: Monday: 8:30-18:00
Tuesday-Friday: 9:00-18:00
Place: Hörsaal 5 = E00.109 (morning) and A.02.115 (afternoon)
Physics Building of the Georg-August University
Friedrich-Hund-Platz 1, Göttingen
Organizers: P.E. Blöchl, Ch. Jooss, and R. Schade
Contact: E-Mail: robert.schade@tu-clausthal.de

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

Program

Monday, October 6, 2014
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 7, 2014
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, October 8, 2014
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 9, 2014
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 10, 2014
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.
  • 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.
  • 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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