Resolution of the identity and cholesky representation of EOM-MP2 approximation: implementation, accuracy and efficiency

TitleResolution of the identity and cholesky representation of EOM-MP2 approximation: implementation, accuracy and efficiency
Publication TypeJournal Article
Year of Publication2017
AuthorsKumar, D, Dutta, AKumar, Manohar, PUday
JournalJournal of Chemical Sciences
Volume129
Issue10
Pagination1611-1626
Date PublishedOCT
Type of ArticleArticle
ISSN0974-3626
KeywordsCC, CD, Cholesky decomposition, EA, EE, electron attachment, electron correlation, EOM, equation-of-motion, excited state, ionization, IP, MP2, Resolution-of-identity, RI, SF, spinflip
AbstractWe present a Resolution of Identity and Cholesky Decomposition Based Implementation of EOM-MP2 approximation. The RI and CD based EOM-MP2 shows significant speed-up and less storage requirement than the conventional canonical version and can be applied to very large systems. The new algorithm used for this implementation eliminates the most storage requiring four-index quantities resulting in the decrease of storage requirement, reduction in I/O penalties and improved parallel performance, at the expense of more floating point operations. Therefore, the speed-up compared to conventional EOM-MP2 method is more prominent in case of EA, EE and SF case where the storage bottleneck is significant than the EOM-IP-MP2 method, where the storage requirement is significantly less. However, the RI/CD based EOM-IP-MP2 can be coupled with frozen natural orbitals to gain further speed-up.
DOI10.1007/s12039-017-1378-z
Type of Journal (Indian or Foreign)Indian
Impact Factor (IF)1.235
Divison category: 
Physical and Materials Chemistry

Add new comment