Adaptive coordinate, real-space electronic structure calculations on parallel computers
凝聚态物理
2009-10-28 v1 mtrl-th
摘要
We present a method for electronic structure calculations that retains all of the advantages of real space and addresses the inherent inefficiency of a regular grid, which has equal precision everywhere. The computations are carried out on a {\em regular} mesh in {\em curvilinear space}, which allows natural and efficient decomposition on parallel computers, and effective use of iterative numerical methods. A novel feature is the use of error analysis to optimize the curvilinear grid for highly inhomogeneous electronic distributions. We report accurate all-electron calculations for H, O, and O.
引用
@article{arxiv.cond-mat/9506086,
title = {Adaptive coordinate, real-space electronic structure calculations on parallel computers},
author = {Gil Zumbach and N. A. Modine and Efthimios Kaxiras},
journal= {arXiv preprint arXiv:cond-mat/9506086},
year = {2009}
}
备注
4 pages, 2 Postscript figures