Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package

Авторы: Oleynichenko Alexander V., Zaitsevskii Andréi, Eliav Ephraim
Сборник: Supercomputing. RuSCDays 2020
Том: 1331
Год издания: 2020
Издательство: Springer International Publishing AG
Местоположение издательства: Cham, Switzerland
Первая страница: 375
Последняя страница: 386
DOI: 10.1007/978-3-030-64616-5_33
Аннотация: 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.
Добавил в систему: Олейниченко Александр Витальевич

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