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
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U2 - 10.1002/qua.22229
DO - 10.1002/qua.22229
M3 - Article
AN - SCOPUS:67849130584
VL - 109
SP - 2706
EP - 2713
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 12
ER -