Abstract
We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.
| Original language | English |
|---|---|
| Pages (from-to) | 2706-2713 |
| Number of pages | 8 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 109 |
| Issue number | 12 |
| DOIs | |
| Publication status | Published - 2009 Oct |
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Keywords
- Divide-and-conquer method
- Electronic temperature
- Low-scaling electronic structure calculation
- Self-consistent field convergence
- Varying fractional occupation number
ASJC Scopus subject areas
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Physical and Theoretical Chemistry
Cite this
Electronic temperature in divide-and-conquer electronic structure calculation revisited : Assessment and improvement of self-consistent field convergence. / Akama, Tomoko; Kobayashi, Masato; Nakai, Hiromi.
In: International Journal of Quantum Chemistry, Vol. 109, No. 12, 10.2009, p. 2706-2713.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Electronic temperature in divide-and-conquer electronic structure calculation revisited
T2 - Assessment and improvement of self-consistent field convergence
AU - Akama, Tomoko
AU - Kobayashi, Masato
AU - Nakai, Hiromi
PY - 2009/10
Y1 - 2009/10
N2 - We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.
AB - We investigated the electronic temperature dependence of divide-and-conquer (DC) self-consistent field (SCF) method in calculations of uniform (U) and bond-alternating polyene chains. It was found that part of total energy error of DC calculation is caused by a finite electronic temperature appeared in the DC formalism. As the electronic temperature decreases, the error by the finite temperature decreases to zero but the number of SCF iteration increases, especially in the U chain calculation. To improve the DC SCF convergence with a high energy accuracy, we introduced the temperature-lowering technique into DC calculation. Numerical assessment reveals the good performance of the present method.
KW - Divide-and-conquer method
KW - Electronic temperature
KW - Low-scaling electronic structure calculation
KW - Self-consistent field convergence
KW - Varying fractional occupation number
UR - http://www.scopus.com/inward/record.url?scp=67849130584&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=67849130584&partnerID=8YFLogxK
U2 - 10.1002/qua.22229
DO - 10.1002/qua.22229
M3 - Article
VL - 109
SP - 2706
EP - 2713
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 12
ER -