From Fundamental First-Principle Calculations to Nanoengineering Applications: A Review of the NESSIE Project
From Fundamental First-Principle Calculations to Nanoengineering Applications: A Review of the NESSIE Project
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DOI：
10.1109/mnano.2020.3024387
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发表时间：
2020-02
影响因子：
1.6
通讯作者：
James Kestyn;E. Polizzi
中科院分区：
文献类型：
--
作者：
James Kestyn;E. Polizzi
本文概述了现代第一原则计算如何充分满足大型电子结构模拟中的数值准确性和高性能水平的需求。
This article outlines how modern first-principle calculations can adequately address the need for everhigher levels of numerical accuracy and high performance in large-scale electronic structure simulations as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials.