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Electronic structure calculations with GPAW

Electronic structure calculations with GPAW
Date: 20.05.2014 9:00 - 21.05.2014 16:30
Location details: -
Language: english-language
lecturers: Jussi Enkovaara
CSC
Price: -

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.

Prerequisities

No 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.
Program

Day 1  9:00 - 16:30

  • Introduction to GPAW

  • Basics of DFT

  • Projector augmented wave method

  • Basis sets in GPAW

  • Basic usage of GPAW


Hands-on session

  • 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

  • ...


Hands-on session

  • Parallelization options

  • Optical spectra with TD DFT

  • ...
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