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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.
Journal of Physics: Condensed Matter, 22, 253202, (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 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 representation of the electronic
wavefunctions. Compared to more traditional plane wave or localized basis set approaches,
real-space grids offer several advantages, most notably good computational scalability and
systematic convergence properties. However, as a unique feature GPAW also facilitates a
localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is
complementary to the more accurate grid, and the possibility to seamlessly switch between the
two representations provides great flexibility. While DFT allows one to study ground state
properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, 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 localized basis set. In addition to the basic features of the real-space PAW method, we also
describe the implementation of selected exchange–correlation functionals, parallelization
schemes, ΔSCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.
DOI: 10.1088/0953-8984/22/25/253202
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