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 Continuum Solvent Model