Linear-scaling symmetric square-root decomposition of the overlap matrix.
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.
Jansík
Branislav
B
Lundbeck Foundation Center for Theoretical Chemistry, University of Aarhus, DK-8000 Arhus C, Denmark.
Host
Stinne
S
Jorgensen
Poul
P
Olsen
Jeppe
J
Helgaker
Trygve
T