论文标题
大规模和线性缩放DFT与征服代码
Large scale and linear scaling DFT with the CONQUEST code
论文作者
论文摘要
我们调查了大规模和线性缩放DFT代码征服背后的基本理论，该理论征服了出色的平行缩放，并可以应用于具有精确溶液的数千原子，以及数百万个具有线性缩放的原子。我们提供了密度矩阵的表示的详细信息以及找到电子基态的方法，并讨论了通过线性缩放的分子动力学的实现。我们概述了代码的性能，尤其是集中在平行缩放上，并提供了最新开发和应用程序的示例。
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with exact solutions, and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state, and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focussing in particular on the parallel scaling, and provide examples of recent developments and applications.
