Abstract
We suggest an augmented symmetry approach to reduce the computational complexity of the DFT electronic structure calculations based on the Wien2k package and to extend its applicability to the studies of heterogeneous ring-shape molecular nanomagnets. The approach is tested for the reference chromium-based rings \({\mathrm{Cr}_8}\), \({\mathrm{Cr}_7\mathrm{Cd}}\) and \({\mathrm{Cr}_7\mathrm{Ni}}\), and a good agreement with the results of the previous standard studies is reached with the substantial gain in the computing time.
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Acknowledgments
One of the authors (M.W.) was supported by the European Union scholarship No. DFS.VI.052.4.62.8.2013 from Human Capital Programme, sub-measure 8.2.2, priority VIII, funded from EFS and the Lubusz Voivodeship budget. Calculations were performed on computing servers in the Institute of Physics at University of Zielona Góra. We also acknowledge access to the HPC resources in PSNC Poznań (Poland) and those available within the DECI program by PRACE-3IP project (FP7 RI-312763) in Nicosia (Cyprus).
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Wojciechowski, M., Brzostowski, B., Kamieniarz, G. (2016). Augmented Symmetry Approach to the DFT Simulations of the Chromium-Based Rings. In: Wyrzykowski, R., Deelman, E., Dongarra, J., Karczewski, K., Kitowski, J., Wiatr, K. (eds) Parallel Processing and Applied Mathematics. Lecture Notes in Computer Science(), vol 9574. Springer, Cham. https://doi.org/10.1007/978-3-319-32152-3_30
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DOI: https://doi.org/10.1007/978-3-319-32152-3_30
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