TY - JOUR
T1 - A divide-and-conquer method with approximate Fermi levels for parallel computations
AU - Yoshikawa, Takeshi
AU - Nakai, Hiromi
N1 - Funding Information:
Some of the presented calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, National Institutes of Natural Sciences (NINS). TY is grateful to the Japan Society for the Promotion of Science (JSPS) for a Research Fellowship.
Publisher Copyright:
© 2015, Springer-Verlag Berlin Heidelberg.
PY - 2015/5/1
Y1 - 2015/5/1
N2 - This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.
AB - This study proposes two efficient algorithms of the linear-scaling divide-and-conquer self-consistent field (DC-SCF) method for parallel computations. These algorithms minimize the amount of network communication required for determining the common Fermi level by adopting an approximate Fermi level. One algorithm adopts the quasi-converged Fermi level during DC-SCF iterations, while the other uses the quasi-converged electron numbers of individual subsystems. A numerical assessment demonstrates the high parallel efficiency for both methods without loss in accuracy.
KW - Common Fermi level
KW - Divide-and-conquer method
KW - Linear-scaling computation
KW - Parallel computation
KW - Self-consistent field calculation
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U2 - 10.1007/s00214-015-1650-6
DO - 10.1007/s00214-015-1650-6
M3 - Article
AN - SCOPUS:84928253310
VL - 134
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 5
M1 - 53
ER -