Electronic structure calculations with GPAW - Training
|Date:||20.05.2014 9:00 - 21.05.2014 16:30|
|lecturers:|| Jussi Enkovaara |
GPAW is an efficient program package for electronic structure calculations based on the density functional theory and projector augmented wave (PAW) method. The program can utilize multiple basis sets (real-space grids, atomic orbitals, plane waves) and it is well suited for massively parallel supercomputers. More information about GPAW can be found from GPAW-wiki.
The course contents include:
- basic GPAW usage in ground state calculations
- total energy calculations, structural optimization, analysis
- time-dependent DFT
- optical properties
- massively parallel calculations with GPAW
There are many hands-on exercises, and participants can study also their own cases with the help of lecturers.
Participants can make wishes for including specific GPAW features in the course.
PrerequisitiesNo previous knowledge of GPAW or electronic structure calculations is required for the course. Intermediate quantum mechanics is assumed, and basic knowledge of density-functional theory is beneficial.
Day 1 9:00 - 16:30
Introduction to GPAW
Basics of DFT
Projector augmented wave method
- Basis sets in GPAW
Basic usage of GPAW
- Running a bulk calculation
- Equilibrium lattice properties
- Surface calculations (work function, adsorbates)
- Plotting wave functions
Day 2 9:00 - 16:30
- Massively parallel calculations with GPAW
Time-dependent DFT with GPAW
- Parallelization options
Optical spectra with TD DFT