Adaptive coordinate, real-space electronic structure calculations on parallel computers

Details Adaptive coordinate, real-space electronic structure calculations on parallel computers Adaptive coordinate, real-space electronic structure calculations on parallel computers

1995-06-19

arxiv.org/abs/cond-mat/9506086v1

Physics

Condensed Matter

4 pages, 2 Postscript figures

Scientific paper

10.1016/S0038-1098(96)80049-4

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$_2$, O, and O$_{2}$.

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