Abstract
Modern challenges arising in the fields of theoretical and experimental physics require new powerful tools for high-precision electronic structure modelling; one of the most perspective tools is the relativistic Fock space coupled cluster method (FS-RCC). Here we present a new extensible implementation of the FS-RCC method designed for modern parallel computers. The underlying theoretical model, algorithms and data structures are discussed. The performance and scaling features of the implementation are analyzed. The software developed allows to achieve a completely new level of accuracy for prediction of properties of atoms and molecules containing heavy and superheavy nuclei.
Keywords
- Relativistic coupled cluster method
- High performance computing
- Excited electronic states
- Heavy element compounds
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Acknowledgements
Authors are grateful to T. A. Isaev, S. V. Kozlov, L. V. Skripnikov, A. V. Stolyarov and L. Visscher for fruitful discussions. This work has been carried out using computing resources of the federal collective usage centre Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute”, http://ckp.nrcki.ru/, and computers of Quantum Chemistry Lab at NRC “Kurchatov Institute” – PNPI.
The research was supported by the Russian Science Foundation (Grant No. 20-13-00225).
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Oleynichenko, A.V., Zaitsevskii, A., Eliav, E. (2020). Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package. In: Voevodin, V., Sobolev, S. (eds) Supercomputing. RuSCDays 2020. Communications in Computer and Information Science, vol 1331. Springer, Cham. https://doi.org/10.1007/978-3-030-64616-5_33
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