TY - JOUR
T1 - Divide-and-conquer-based symmetry adapted cluster method
T2 - Synergistic effect of subsystem fragmentation and configuration selection
AU - Yoshikawa, Takeshi
AU - Kobayashi, Masato
AU - Nakai, Hiromi
PY - 2013/2/5
Y1 - 2013/2/5
N2 - In this article, we develop the symmetry adopted cluster (SAC) theory based on the divide-and-conquer (DC) method, which accomplishes the linear-scaling computational time with respect to the system size, as well as the DC-based coupled cluster (CC) method does. Although the perturbative configuration selection adopted in the SAC program significantly reduces its computational cost compared with the CC calculations, the reduction of the configurations leads to less inclusion of the total correlation energy. However, the numerical assessments confirmed that the use of the local orbitals constructed in each subsystem in DC-SAC calculations reduces the loss in total correlation energy, which provides more reliable total and relative energies than the standard SAC method.
AB - In this article, we develop the symmetry adopted cluster (SAC) theory based on the divide-and-conquer (DC) method, which accomplishes the linear-scaling computational time with respect to the system size, as well as the DC-based coupled cluster (CC) method does. Although the perturbative configuration selection adopted in the SAC program significantly reduces its computational cost compared with the CC calculations, the reduction of the configurations leads to less inclusion of the total correlation energy. However, the numerical assessments confirmed that the use of the local orbitals constructed in each subsystem in DC-SAC calculations reduces the loss in total correlation energy, which provides more reliable total and relative energies than the standard SAC method.
KW - configuration selection
KW - divide-and-conquer
KW - electron correlation
KW - linear-scaling computation
KW - symmetry adapted cluster expansion
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U2 - 10.1002/qua.24093
DO - 10.1002/qua.24093
M3 - Article
AN - SCOPUS:84872895595
VL - 113
SP - 218
EP - 223
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 3
ER -