Publications
Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method
J. Enkovaara, C. Rostgaard, J. Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. Hansen, H. Kristoffersen, M. Kuisma, A. Larsen, L. Lehtovaara, M. Ljungberg, O. Lopez-Acevedo, P. Moses, J. Ojanen, T. Olsen, V. Petzold, N. Romero, J. Stausholm, M. Strange, G. Tritsaris, M. Vanin, M. Walter, B. Hammer, H. Hakkinen, G. Madsen, R. Nieminen, J. Norskov, M. Puska, T. Rantala, J. Schiotz, K. Thygesen, K. Jacobsen.
Psi-k Newsletter, 98, 29-76, (2010)
Abstract
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
describe how we have tackled these challenges by combining the
projector augmented wave (PAW) method with uniform real-space grids,
realized in the GPAW program package. Compared to more traditional
plane wave or localized basis set approaches, real-space grids offer
some advantages, most notably good parallelization possibilities and
systematic convergence properties. However, as localized orbitals
provide a conveniently small basis in some cases, we have also
implemented atom-centered orbital basis sets in GPAW. While
DFT allows one to study ground state properties, time-dependent
density-functional theory provides access to the excited states. We
have implemented the two common formulations of time-dependent
density-functional theory, namely the linear response and the time
propagation schemes. Electron transport calculations under finite-bias conditions
can be performed with GPAW using non-equilibrium Green functions and the local
basis set. In addition to the basic features of the real-space PAW
method, we describe also the implementation of selected
exchange-correlation functionals, the parallelization scheme as well as more special
features such as the ΔSCF-method, calculation of
X-ray absorption spectra, and maximally localized Wannier orbitals.
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