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={J. Enkovaara and C. Rostgaard and J. Mortensen and J. Chen and M. Dulak and L. Ferrighi and J. Gavnholt and C. Glinsvad and V. Haikola and H. A. Hansen and H. H. Kristoffersen and M. Kuisma and A. H. Larsen and L. Lehtovaara and M. Ljungberg and O. Lopez-Acevedo and P. Moses and J. Ojanen and T. Olsen and V. Petzold and N. A. Romero and J. Stausholm-M{\o}ller and M. Strange and G. Tritsaris and M. Vanin and M. Walter and B. Hammer and H. H{\"a}kkinen and G. Madsen and R. Nieminen and J. N{\o}rskov and M. Puska and T. Rantala and J. Schi{\o}tz and K. Thygesen and K. W. 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… Expand
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