电子结构计算中的三种实空间离散化技术
材料科学
2007-05-23 v2
摘要
电子结构计算中实空间方法的最先进水平的一个显著特征是，在相关偏微分方程离散化中所用技术的多样性。在此背景下，主要方法包括有限差分法、各类有限元法和小波法。本文报道了使用这三种不同离散化方法处理与电子结构相关问题的若干代码开发项目的结果。我们回顾了这些方法背后的思想，给出了其应用实例，并讨论了它们的相似性与差异。
引用
@article{arxiv.cond-mat/0601201,
title = {Three real-space discretization techniques in electronic structure calculations},
author = {T. Torsti and T. Eirola and J. Enkovaara and T. Hakala and P. Havu and V. Havu and T. Höynälänmaa and J. Ignatius and M. Lyly and I. Makkonen and T. T. Rantala and J. Ruokolainen and K. Ruotsalainen and E. Räsänen and H. Saarikoski and M. J. Puska},
journal= {arXiv preprint arXiv:cond-mat/0601201},
year = {2007}
}
备注
39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comments