Elongation cutoff technique: low-order scaling SCF method.
The elongation cutoff technique at restricted Hartree-Fock (HF) level of theory in conventional type of calculations, i.e., with two electron integrals (TEI) stored on a disc, is presented for two model systems. It is demonstrated that the number of TEI in the elongation cutoff calculations increases linearly with the system size thus, allowing to extend the conventional type of calculations to bigger systems. The step CPU (central processing unit) time in the elongation cutoff calculations is much lower than in the HF reference calculations. Such behavior reduces significantly the prefactor in the quadratic scaling relation. The total CPU time in the elongation calculation is about 40% lower than in the conventional HF calculations or comparable to direct type of calculations with the quantum fast multipoles method employed. It is shown that by introducing the interaction radius one can obtain linear scaling in the SCF calculations. Figure: The structure of density matrix and total CPU timings for polyglycine clusters in the elongation cutoff calculations.
Korchowiec
Jacek
J
K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060, Kraków, Poland. Korchow@chemia.uj.edu.pl
Lewandowski
Jakub
J
D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D004583:Electrons; D008432:Mathematical Computing; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry; D017433:Protein Structure, Secondary; D014867:Water / Q000737:chemistry
D010455:Peptides; D014867:Water; C011080:polyglycine