Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.

@article{Enkovaara2010ElectronicSC,
  title={Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.},
  author={Jussi Enkovaara and Carsten Rostgaard and Jens J{\o}rgen Mortensen and J. Chen and Marcin Dulak and Lara Ferrighi and Jeppe Gavnholt and Christian Glinsvad and Ville Haikola and Heine Anton Hansen and Henrik H. Kristoffersen and Mikael Kuisma and Ask Hjorth Larsen and Lauri Lehtovaara and Mathias P. Ljungberg and Olga Lopez-Acevedo and Poul Georg Moses and Jussi Ojanen and Thomas Olsen and Vivien Gabriele Petzold and Nichols A. Romero and Jess Stausholm-M{\o}ller and Mikkel Strange and Georgios A. Tritsaris and Marco Vanin and Michael Walter and Bj{\o}rk Hammer and Hannu H{\"a}kkinen and Georg K. H. Madsen and Risto Nieminen and Jens K. N{\o}rskov and Martti J. Puska and Tapio T. Rantala and J. Schi{\o}tz and Kristian Sommer Thygesen and Karsten Wedel Jacobsen},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2010},
  volume={22 25},
  pages={
          253202
        }
}
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid… 
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