TY - JOUR
T1 - A divide-and-conquer method with approximate Fermi levels for parallel computations
AU - Yoshikawa, Takeshi
AU - Nakai, Hiromi
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
UR - http://www.scopus.com/inward/record.url?scp=84928253310&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84928253310&partnerID=8YFLogxK
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 -