TY - JOUR
T1 - First principles studies of magnesium oxide clusters by parallelized Tohoku University Mixed-Basis program TOMBO
AU - Jain, Amit
AU - Kumar, Vijay
AU - Sluiter, Marcel
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors would like to thank the staff of the Center for Computational Materials Science at the Institute for Materials Research, Tohoku University for making the Hitachi SR8000/64 parallel machines available and for their cooperation. We are also grateful to U.V. Waghmare for helpful discussions. A.J. is grateful for the support of the Japan Society for the Promotion of Science. V.K. thankfully acknowledges the kind hospitality at the Institute for Materials Research and also acknowledges partial support from NAREGI Nano Science Project, Ministry of Education, Culture, Sports, Science and Technology, Japan.
PY - 2006/5
Y1 - 2006/5
N2 - We report the results of first principles calculations on neutral magnesium oxide clusters (MgO)n n ≤ 13, using the parallelized all-electron Tohoku University Mixed-Basis Orbitals (TOMBO) program and local density approximation for the exchange-correlation energy. It uses both plane waves and atomic orbitals as the basis functions. Various isomers are studied for each size to find the lowest energy structures and to identify the magic clusters. Clusters with n = 4, 6, 9, and 12 are found to be magic in agreement with the available experimental data. The performance of the parallelized TOMBO is also studied by using different number of nodes on Hitachi SR8000 supercomputer.
AB - We report the results of first principles calculations on neutral magnesium oxide clusters (MgO)n n ≤ 13, using the parallelized all-electron Tohoku University Mixed-Basis Orbitals (TOMBO) program and local density approximation for the exchange-correlation energy. It uses both plane waves and atomic orbitals as the basis functions. Various isomers are studied for each size to find the lowest energy structures and to identify the magic clusters. Clusters with n = 4, 6, 9, and 12 are found to be magic in agreement with the available experimental data. The performance of the parallelized TOMBO is also studied by using different number of nodes on Hitachi SR8000 supercomputer.
KW - All-electron mixed-basis calculations
KW - Binding energy
KW - Magnesium oxide clusters
KW - Parallel computing
KW - TOMBO
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U2 - 10.1016/j.commatsci.2005.06.007
DO - 10.1016/j.commatsci.2005.06.007
M3 - Article
AN - SCOPUS:33645032771
VL - 36
SP - 171
EP - 175
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
IS - 1-2
ER -