Premium
Cover Image, Volume 37, Issue 4
Publication year - 2016
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.24292
Subject(s) - cover (algebra) , bottleneck , computer science , scalability , volume (thermodynamics) , citation , computational science , theoretical computer science , library science , physics , quantum mechanics , database , mechanical engineering , engineering , embedded system
Massively parallel supercomputers can extend the size of systems that can be studied with quantum chemistry methods. However, the eigenvalue problem remains the bottleneck of scalability for density‐functional based tight‐binding or semi‐empirical molecular orbital methods. On page 448 (DOI: 10.1002/jcc.24254 ), Albert Wagner and co‐workers present SIPs, a sparse eigensolver that enables DFTB calculations for systems with more than 100,000 atoms utilizing more than 200,000 CPU cores.