Three real-space discretization techniques in electronic structure calculations
摘要
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.
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