Features and algorithms
Quick links to all features:
This Page gives a quick overview of the algorithms used. We have written some papers about the implementation, where all the details can be found.
Introduction
Using the projector-augmented wave (PAW) method [Blo94], [Blo03] allows us to get rid of the core electrons and work with soft pseudo valence wave functions. The pseudo wave functions don’t need to be normalized - this is important for the efficiency of calculations involving 2. row elements (such as oxygen) and transition metals. A further advantage of the PAW method is that it is an all-electron method (frozen core approximation) and there is a one to one transformation between the pseudo and all-electron quantities.
Description of the wave functions
Pseudo wave functions can be described in three ways:
- Plane-waves (PW):
Expansion in plane-waves.
- Linear combination of atomic orbitals (LCAO):
Expansion in atom-centered basis functions.
- Finite-difference (FD):
Uniform real-space grids.
ASE interface
The code has been designed to work together with the atomic simulation environment (ASE). ASE provides:
Structure optimization.
Molecular dynamics.
Nudged elastic band calculations.
Maximally localized Wannier functions.
Scanning tunneling microscopy images.
Open Software
GPAW is released under the GNU Public License version 3 or any later version. See the file LICENSE which accompanies the downloaded files, or see the license at GNU’s web server at https://www.gnu.org/licenses/. Everybody is invited to participate in using and developing the code.
September 2003 - August 2005: Sponsored by The Carlsberg Foundation (artwork by P. Erhart)