arXiv
Open Access
2020
Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package
Alexander V. Oleynichenko
Andréi Zaitsevskii
Ephraim Eliav
Abstrak
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.
Topik & Kata Kunci
Penulis (3)
A
Alexander V. Oleynichenko
A
Andréi Zaitsevskii
E
Ephraim Eliav
Akses Cepat
Informasi Jurnal
- Tahun Terbit
- 2020
- Bahasa
- en
- Sumber Database
- arXiv
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- Open Access ✓