Tehdyt toimenpiteet
Extensive review article on GPAW program package
02.07.2010
The density-functional theory (DFT) is a widely used tool in many areas of materials science and quantum chemistry. The GPAW program package is a new DFT implementation which uses a real-space based approach providing accurate and efficient simulations for a large variety of material properties. An extensive review article about GPAW was published in the issue 22/2010 of the Journal of Physics: Condensed Matter.
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Traditionally, DFT is implemented using plane-waves or localized basis sets. The uniform real-space grids employed in GPAW offer several advantages, most notably good computational scalability and systematic convergence properties. As a unique feature, GPAW facilitates also a localized atomic-orbital basis set in addition to the grid. The projector augmented-wave (PAW) approximation used in GPAW provides accurate description over the whole periodic table of elements, and the ability to switch seamlessly between the more efficient local basis set and the more accurate grid mode, within the same PAW approximation, provides great flexibility. While DFT enables one to study ground state properties, GPAW
implements also the time-dependent DFT (TDDFT) which provides access to
excited state properties, such as optical spectra. Electron transport
calculations under finite-bias conditions can be performed with GPAW
using non-equilibrium Green functions and the localized basis set. Other
features implemented in GPAW include the ∆SCF-method, X-ray absorption
spectra and maximally localized Wannier functions. |
Electron localization function of methane molecule |
The user interface of GPAW is build upon the Atomic Simulation Environment (ASE). ASE is a set of Python modules which provide at the same time easy-to-use as well as flexible tools for setting up, running and analyzing calculations.
GPAW is an open source project with only a loose organization, and the future developments are based on the needs of the contributing research groups. Some current development topics are calculation of static and dynamical response functions and non-adiabatic electron-ion dynamics.
The review article was written by an international group of researchers and program developers, by 36 contributors from Finland, Sweden, Denmark, Germany and the US. It was partly based on the results of CSC’s development project carried out in collaboration with Aalto University School of Science and Technology , Tampere University of Technology, University of Jyväskylä and Technical University of Denmark, and funded (2005 – 2008) by the Finnish Funding Agency for Technology and Innovation.
Article details
Jussi Enkovaara et al: Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. J. Phys.: Condens. Matter 22 (2010) 253202. (Available for public consultation until July 8). The article is also published, and freely available, in the newsletter issue 98 of the European network of electronic structure calculations Psi-K.
More information
- Jussi Enkovaara, jussi.enkovaara at csc.fi, p. 09 457 2935
- Research results obtained with GPAW program package:
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Secrets of a chiral gold nanocluster unveiled |
| Quantum-size effects in oxidization reactions catalyzed by gold clusters | |
| Bright edges of potassium islands on graphite are caused by the measurement |
CSC - IT Center for Science Ltd. is a non-profit limited company administered by the Ministry of Education, Science and Culture. Having core competences in modeling, computing and information services, CSC provides versatile IT services, support and resources for academia, research institutes, and companies. The Funet communication links provide research workers with Finland's widest selection of scientific software and databases and Finland's most powerful supercomputers.
