TY - JOUR
T1 - An efficient unrestricted pcm-elongation method for large high-spin polymer/dendrimer systems
AU - Zhu, Xun
AU - Orimoto, Yuuichi
AU - Aoki, Yuriko
N1 - Funding Information:
This work was supported by a grant-in-aid from the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan (No: 23245005) and by CREST, Japan Science and Technology Agency (JST). The calculations were performed on the Linux PC cluster in our laboratory at Kyushu University.
Publisher Copyright:
© 2016 Walter de Gruyter Berlin/Boston 2016.
PY - 2016/5/28
Y1 - 2016/5/28
N2 - The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
AB - The application of conventional ab initio methods to large high-spin systems remains challenging because CPU time rapidly increases with the system size. The unrestricted elongation method performs stepwise electronic structure calculations for large high-spin systems and can reproduce the results of conventional methods, i.e., achieve a very small total energy error (a.u. per atom). Moreover, a polarizable continuum model (PCM) method is incorporated for the estimation of solvent effect and it is demonstrated that the unrestricted PCM-elongation method is accurate and efficient for performing electronic structure calculations of large high-spin systems under solvent.
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U2 - 10.1515/zpch-2015-0722
DO - 10.1515/zpch-2015-0722
M3 - Article
AN - SCOPUS:84969821695
VL - 230
SP - 667
EP - 680
JO - Zeitschrift fur Physikalische Chemie
JF - Zeitschrift fur Physikalische Chemie
SN - 0942-9352
IS - 5-7
ER -