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Inside Cover, Volume 33, Issue 28
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23141
Subject(s) - cover (algebra) , computer science , citation , range (aeronautics) , volume (thermodynamics) , amorphous solid , crystallography , point (geometry) , combinatorics , physics , chemistry , materials science , library science , mathematics , geometry , thermodynamics , mechanical engineering , engineering , composite material
The performance of the massive parallel version of CRYSTAL09 has been studied on different HPC architectures for mesoporous silica MCM‐41, a system consisting of a large primitive cell (41 × 41 × 12 Å) with 579 atoms (H 102 O 335 Si 142 ) and no point symmetry, as presented by Roberto Dovesi and colleagues on page 2276 . MCM‐41 is characterized by a long range ordered network of hexagonal pores and amorphous walls at short range. B3LYP/6‐31G(d,p) full converged SCF plus gradient calculations on up to 1 × 1 × 10 MCM‐41 supercells (5790 atoms) have been performed with up to 2048 cores on three different HPC architectures, showing that runs with up to 1 AOs are now feasible.