发表机构
University College London; National Institute for Materials Science (NIMS)（伦敦大学学院; 物质材料研究机构）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究提出在密度泛函理论中用局域轨道基计算应力的方法，适用于精确对角化和线性标度方法，在Conquest代码中实现。测试线性标度方法下应力收敛速率，与能量和力的收敛性比较，表明适度截止值收敛出色，分子动力学稳定准确。
AI 中文摘要
我们提出了在密度泛函理论（DFT）中使用局域轨道基计算应力的方法，适用于精确对角化和线性标度方法，并在大规模DFT代码Conquest中展示了我们的实现。对于线性标度方法，我们测试了应力随密度矩阵范围的收敛速率，并将其与不同带隙材料的能量和力的收敛性进行比较。我们表明，适度的截止值能实现出色的收敛，且大规模等温等压分子动力学是稳定且准确的。
英文摘要
We present the approach needed to calculate stress within density functional theory (DFT) using a localised orbital basis, both for exact diagonalisation and linear scaling approaches, and demonstrate our implementation within the large scale DFT code Conquest. For the linear scaling approach, we test the rate of convergence of stress with density matrix range, and compare it to the convergence of energy and forces for different materials with a range of band gaps. We show that excellent convergence is found for modest cutoffs (below 0.1GPa error for range of 20a0), and show that large-scale isothermal-isobaric molecular dynamics is stable and accurate, showing negligible drift over picoseconds of dynamics.
Comments11 pages, 3 figures, submitted to J. Phys.:Condens. Matter
