|
ИСТИНА |
Войти в систему Регистрация |
Интеллектуальная Система Тематического Исследования НАукометрических данных |
||
Efficiency and Accuracy of High-Performance Calculations of the Electrostatic Energy of Thin Films Atomistic Clustersстатья
- Авторы: Grigoriev Fedor, Sulimov Vladimir, Tikhonravov Alexander
- Сборник: 9th Russian Supercomputing Days, RuSCDays 2023 Moscow, Russia, September 25–26, 2023 Revised Selected Papers, Part I
- Серия: Lecture Notes in Computer Science
- Том: 14388
- Год издания: 2023
- Место издания: Springer
- Первая страница: 74
- Последняя страница: 86
- DOI: 10.1007/978-3-031-49432-1_6
- Аннотация: Abstract. A study of the efficiency and accuracy of calculations of the electrostatic energy of atomistic clusters of thin films of silicon dioxide is presented. Electrostatic energy is calculated using the Particle Mesh Ewald method using the GROMACS program. The parallel efficiency is calculated for the number of cores from 8 to 64. The dependence of the results on two main parameters of the Particle Mesh Ewald method - fourierspacing and interpolation order - is studied. It is found that the density profiles of growing films are sensitive to the interpolation order.
- Добавил в систему: Григорьев Федор Васильевич