GPAW: DFT and beyond within the projector-augmented wave method

GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods, atom-centered basis-functions or plane-waves. Read more about the Algorithms used.

Quick links to all features:

Plane-waves	Finite-difference	LCAO
XC-functionals	DFT+U	GLLB-SC
DOS	STM	Wannier functions
delta-SCF	XAS	Jellium
TDDFT	LRTDDFT (molecules)	LRTDDFT (extended systems)
Transport	NEGF-transport	Keldysh GF-transport ...
RPA-correlation	GW	BSE
Parallelization

Watch us on GPAWTV

Au40(SR)24 Cluster as a Chiral Dimer of 8-Electron Superatoms

Presented 22 May 2013 at https://wiki.fysik.dtu.dk/gpaw/devel/workshop.html

News

• GPAW version 0.10 released (Apr 8 2014)
• GPAW is part of the PRACE Unified European Application Benchmark Suite (October 17 2013)
• May 21-23, 2013: GPAW workshop at the Technical University of Denmark (Feb 8 2013)
• Prof. Häkkinen has received 18 million CPU hour grant for GPAW based research project (Nov 20 2012)
• A new Atomic PAW Setups bundle released (Oct 26 2012)
• GPAW version 0.9 released (March 7 2012)
• Help! The Todo list has been updated. Maybe there is something you can do (May 25 2011)
• GPAW version 0.8 released (May 25 2011)
• GPAW is part of benchmark suite for CSC’s supercomputer procurement (Apr 19 2011)
• New features: Calculation of the linear dielectric response of an extended system (RPA and ALDA kernels) and calculation of RPA correlation energy (Mar 18 2011)
• Massively parallel GPAW calculations presented at PyCon 2011. See William Scullin’s talk here: Python for High Performance Computing (Mar 12 2011)
• GPAW version 0.7.2 released (Aug 13 2010)
• GPAW version 0.7 released (Apr 23 2010)
• GPAW is \(\Psi_k\) scientific highlight of the month (Apr 3 2010)
• A third GPAW code sprint was successfully hosted at CAMD (Oct 20 2009)
• GPAW version 0.6 released (Oct 9 2009)
• QuantumWise adds GPAW-support to Virtual NanoLab (Sep 8 2009)
• Join the new IRC channel #gpaw on FreeNode (Jul 15 2009)
• GPAW version 0.5 released (Apr 1 2009)
• A new Atomic PAW Setups bundle released (Mar 27 2009)
• A second GPAW code sprint was successfully hosted at CAMD (Mar 20 2009)
• GPAW version 0.4 released (Nov 13 2008)
• The Exercises are finally ready for use in the CAMd summer school 2008 (Aug 15 2008)
• This site is now powered by Sphinx (Jul 31 2008)
• GPAW is now based on numpy instead of of Numeric (Jan 22 2008)
• GPAW version 0.3 released (Dec 19 2007)
• CSC is organizing a GPAW course: “Electronic structure calculations with GPAW” (Dec 11 2007)
• The code sprint 2007 was successfully finished (Nov 16 2007)
• The source code is now in the hands of SVN and Trac (Okt 22 2007)
• A GPAW Sprint will be held on November 16 in Lyngby (Okt 18 2007)
• Work on atomic basis-sets begun (Sep 25 2007)