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Expansion algorithm for the density matrix

โœ Scribed by Niklasson, Anders M. N.


Book ID
125873000
Publisher
The American Physical Society
Year
2002
Tongue
English
Weight
363 KB
Volume
66
Category
Article
ISSN
1098-0121

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Fast Spectral Projection Algorithms for
โœ Gregory Beylkin; Nicholas Coult; Martin J Mohlenkamp ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 196 KB

We present a fast algorithm for the construction of a spectral projector. This algorithm allows us to compute the density matrix, as used in, e.g., the Kohn-Sham iteration, and so obtain the electron density. We compute the spectral projector by constructing the matrix sign function through a simple