GPAW

About GPAW

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 or atom-centered basis-functions. (DFT, TDDFT [Casida, real-time propag.]): XANES (TP-approx.), photoelectron spectra

Website: https://wiki.fysik.dtu.dk/gpaw/index.html

Latest version: v0.10.0

Documentation

All documentation can be found in the Documentation section of the GPAW website. Help files, installation notes, user guides, and additional information is available there. Additional notes will be found here.

Compiling and Installing GPAW

Platforms

• Ubuntu
• Vuori: OK

Source Code Access

Full source code is available on the GPAW website in the Source packages section.

Publications

• XANES with GPAW (introduction and examples / Tuomas)
• Review 2010
• JESRP-11: XANES implementation (M.P.Ljunberg et al.)
  • Leetmaa et al., J. Electron. Spectrosc. Relat. Phenom.-2010, compares GPAW to StoBe for ice Ih O(1s)
  • PRL-11: O(1s), O2 on Pt(111)
  • JCP-12: C(1s), O(1s), CO on Fe(100)