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Linear-scaling symmetric square-root decomposition of the overlap matrix
Branislav Jansík1, Stinne Host, Poul Jorgensen
1Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, DK-8000 Arhus C, Denmark.
Abstract:
We present a robust linear-scaling algorithm to compute the symmetric square-root or Lowdin decomposition of the atomic-orbital overlap matrix. The method is based on Newton-Schulz iterations with a new approach to starting matrices. Calculations on 12 chemically and structurally diverse molecules demonstrate the efficiency and reliability of the method. Furthermore, the calculations show that linear scaling is achieved.
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