TY - GEN
T1 - Elongation method for linear scaling
AU - Gu, Feng Long
AU - Aoki, Yuriko
N1 - Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2012
Y1 - 2012
N2 - In this work, we present a review of the elongation method, focusing on the linear-scaling implementation, which speeds up Hartree-Fock (HF) self-consistent field (SCF) calculations. The two important aspects of the elongation method for linear scaling are described. One is the so-called cutoff technique, which avoids the bottleneck of the conventional HF scheme, i.e., the number of 2e-integrals and the dimension of diagonalization. The other one is the QFMM method to finally achieve the linear scaling. Some test calculations show its good linear scaling for the elongation method.
AB - In this work, we present a review of the elongation method, focusing on the linear-scaling implementation, which speeds up Hartree-Fock (HF) self-consistent field (SCF) calculations. The two important aspects of the elongation method for linear scaling are described. One is the so-called cutoff technique, which avoids the bottleneck of the conventional HF scheme, i.e., the number of 2e-integrals and the dimension of diagonalization. The other one is the QFMM method to finally achieve the linear scaling. Some test calculations show its good linear scaling for the elongation method.
UR - http://www.scopus.com/inward/record.url?scp=84873177983&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84873177983&partnerID=8YFLogxK
U2 - 10.1063/1.4771712
DO - 10.1063/1.4771712
M3 - Conference contribution
AN - SCOPUS:84873177983
SN - 9780735411227
T3 - AIP Conference Proceedings
SP - 167
EP - 175
BT - International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
T2 - International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Y2 - 29 September 2009 through 4 October 2009
ER -