论文标题
迈向高性能相对论电子结构建模：EXP-T程序包
Towards High Performance Relativistic Electronic Structure Modelling: The EXP-T Program Package
论文作者
论文摘要
在理论和实验物理领域引起的现代挑战需要高精度电子结构建模的新型工具。最透视的工具之一是相对论的Fock空间耦合群集方法（FS-RCC）。在这里，我们提出了为现代并行计算机设计的FS-RCC方法的新的可扩展实现。讨论了基本的理论模型，算法和数据结构。分析了实施的性能和缩放功能。开发的软件可以实现全新的准确性，以预测包含重和超核的原子和分子的性质。
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.
