A divide-and-conquer method with approximate Fermi levels for parallel computations
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1650-6 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1650-6 | ||
| 245 | 0 | 2 | |a A divide-and-conquer method with approximate Fermi levels for parallel computations |h [Elektronische Daten] |c [Takeshi Yoshikawa, Hiromi Nakai] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Linear-scaling computation |2 nationallicence | |
| 690 | 7 | |a Common Fermi level |2 nationallicence | |
| 690 | 7 | |a Self-consistent field calculation |2 nationallicence | |
| 690 | 7 | |a Parallel computation |2 nationallicence | |
| 690 | 7 | |a Divide-and-conquer method |2 nationallicence | |
| 700 | 1 | |a Yoshikawa |D Takeshi |u Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 169-8555, Tokyo, Japan |4 aut | |
| 700 | 1 | |a Nakai |D Hiromi |u Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 169-8555, Tokyo, Japan |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-11 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1650-6 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1650-6 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yoshikawa |D Takeshi |u Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 169-8555, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Nakai |D Hiromi |u Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 169-8555, Tokyo, Japan |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-11 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||