TY - GEN
T1 - Towards High Performance Relativistic Electronic Structure Modelling
T2 - 6th Russian Supercomputing Days, RuSCDays 2020
AU - Oleynichenko, Alexander V.
AU - Zaitsevskii, Andréi
AU - Eliav, Ephraim
N1 - Publisher Copyright:
© 2020, Springer Nature Switzerland AG.
PY - 2020
Y1 - 2020
N2 - 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.
AB - 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.
KW - Excited electronic states
KW - Heavy element compounds
KW - High performance computing
KW - Relativistic coupled cluster method
UR - http://www.scopus.com/inward/record.url?scp=85097827728&partnerID=8YFLogxK
U2 - 10.1007/978-3-030-64616-5_33
DO - 10.1007/978-3-030-64616-5_33
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AN - SCOPUS:85097827728
SN - 9783030646158
T3 - Communications in Computer and Information Science
SP - 375
EP - 386
BT - Supercomputing - 6th Russian Supercomputing Days, RuSCDays 2020, Revised Selected Papers
A2 - Voevodin, Vladimir
A2 - Sobolev, Sergey
PB - Springer Science and Business Media Deutschland GmbH
Y2 - 21 September 2020 through 22 September 2020
ER -