Elongation cutoff technique armed with quantum fast multipole method for linear scaling.
A linear-scaling implementation of the elongation cutoff technique (ELG/C) that speeds up Hartree-Fock (HF) self-consistent field calculations is presented. The cutoff method avoids the known bottleneck of the conventional HF scheme, that is, diagonalization, because it operates within the low dimension subspace of the whole atomic orbital space. The efficiency of ELG/C is illustrated for two model systems. The obtained results indicate that the ELG/C is a very efficient sparse matrix algebra scheme.
K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland. korchow@chemia.uj.edu.pl
Jacek
J
Korchowiec
Jakub
J
Lewandowski
Marcin
M
Makowski
Feng Long
FL
Gu
Yuriko
Y
Aoki