First principles studies of magnesium oxide clusters by parallelized Tohoku University Mixed-Basis program TOMBO

Amit Jain; Vijay Kumar; Marcel Sluiter; Yoshiyuki Kawazoe

doi:10.1016/j.commatsci.2005.06.007

First principles studies of magnesium oxide clusters by parallelized Tohoku University Mixed-Basis program TOMBO

Amit Jain, Vijay Kumar, Marcel Sluiter, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

27 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	171-175
Number of pages	5
Journal	Computational Materials Science
Volume	36
Issue number	1-2
DOIs	https://doi.org/10.1016/j.commatsci.2005.06.007
Publication status	Published - 2006 May 1

Keywords

All-electron mixed-basis calculations
Binding energy
Magnesium oxide clusters
Parallel computing
TOMBO

ASJC Scopus subject areas

Computer Science(all)
Chemistry(all)
Materials Science(all)
Mechanics of Materials
Physics and Astronomy(all)
Computational Mathematics

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