TY - JOUR
T1 - A modified localization scheme for the three-dimensional elongation method applied to large systems
AU - Liu, Kai
AU - Yan, Yun An
AU - Gu, Feng Long
AU - Aoki, Yuriko
N1 - Funding Information:
K. L. was supported by the Kuma Toshimi International Scholarship of the Interdisciplinary Graduate School of Engineering Sciences at Kyushu University. K. L. thanks Peng Xie for valuable discussions. We also thank the high-performance computing systems of the Research Institute for Information Technology at Kyushu University.
PY - 2013/4/5
Y1 - 2013/4/5
N2 - We developed a modified localization scheme for the three-dimensional elongation method for calculations on large molecular systems. The scheme is based on the individual small dimensional elongation units, and its high efficiency is verified by test calculations on a protein molecule by using the HF/STO-3G basis set. The results show that the modified scheme performs localization about two times faster than the original scheme with the same accuracy. The acceleration increases with the system size. Therefore, the modification to the localization scheme makes the elongation method more efficient for three-dimensional large molecular calculations.
AB - We developed a modified localization scheme for the three-dimensional elongation method for calculations on large molecular systems. The scheme is based on the individual small dimensional elongation units, and its high efficiency is verified by test calculations on a protein molecule by using the HF/STO-3G basis set. The results show that the modified scheme performs localization about two times faster than the original scheme with the same accuracy. The acceleration increases with the system size. Therefore, the modification to the localization scheme makes the elongation method more efficient for three-dimensional large molecular calculations.
UR - http://www.scopus.com/inward/record.url?scp=84875456585&partnerID=8YFLogxK
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U2 - 10.1016/j.cplett.2013.02.039
DO - 10.1016/j.cplett.2013.02.039
M3 - Article
AN - SCOPUS:84875456585
SN - 0009-2614
VL - 565
SP - 143
EP - 147
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -