Matches in SemOpenAlex for { <https://semopenalex.org/work/W769006927> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W769006927 abstract "Octopus is a software package for density-functional theory (DFT), and its time-dependent (TDDFT) variant. Linear Combination of the Atomic Orbitals (LCAO) is performed previous to the actual DFT run. LCAO is used to get an initial guess of densities, and therefore, to start with the Self Consistent Field (SCF) of the Ground-State (GS). System initialization and LCAO steps consume a large amount of memory and do not demonstrate good performance. In this study, extensive profiling has been performed, in order to identify large matrices and scaling behaviour of initialization and LCAO. Alternative implementations of LCAO in Octopus have been investigated in order to optimize memory usage and performance of LCAO approach. Use of ScaLAPACK library led to significant improvement of memory allocation and performance. Benchmark tests have been performed on MareNostrum III HPC system using various combinations of atomic systems’ sizes and numbers of CPU cores." @default.
- W769006927 created "2016-06-24" @default.
- W769006927 creator A5026851397 @default.
- W769006927 creator A5054615771 @default.
- W769006927 creator A5072419212 @default.
- W769006927 creator A5074778903 @default.
- W769006927 creator A5076526111 @default.
- W769006927 date "2015-01-01" @default.
- W769006927 modified "2023-10-03" @default.
- W769006927 title "Memory Optimization for the Octopus Scientific Code" @default.
- W769006927 cites W1977146182 @default.
- W769006927 cites W1982587557 @default.
- W769006927 cites W1999129135 @default.
- W769006927 doi "https://doi.org/10.5281/zenodo.825543" @default.
- W769006927 hasPublicationYear "2015" @default.
- W769006927 type Work @default.
- W769006927 sameAs 769006927 @default.
- W769006927 citedByCount "0" @default.
- W769006927 crossrefType "journal-article" @default.
- W769006927 hasAuthorship W769006927A5026851397 @default.
- W769006927 hasAuthorship W769006927A5054615771 @default.
- W769006927 hasAuthorship W769006927A5072419212 @default.
- W769006927 hasAuthorship W769006927A5074778903 @default.
- W769006927 hasAuthorship W769006927A5076526111 @default.
- W769006927 hasConcept C11413529 @default.
- W769006927 hasConcept C114466953 @default.
- W769006927 hasConcept C13280743 @default.
- W769006927 hasConcept C147597530 @default.
- W769006927 hasConcept C152365726 @default.
- W769006927 hasConcept C173608175 @default.
- W769006927 hasConcept C185592680 @default.
- W769006927 hasConcept C185798385 @default.
- W769006927 hasConcept C199360897 @default.
- W769006927 hasConcept C205649164 @default.
- W769006927 hasConcept C41008148 @default.
- W769006927 hasConcept C53848692 @default.
- W769006927 hasConcept C65956243 @default.
- W769006927 hasConceptScore W769006927C11413529 @default.
- W769006927 hasConceptScore W769006927C114466953 @default.
- W769006927 hasConceptScore W769006927C13280743 @default.
- W769006927 hasConceptScore W769006927C147597530 @default.
- W769006927 hasConceptScore W769006927C152365726 @default.
- W769006927 hasConceptScore W769006927C173608175 @default.
- W769006927 hasConceptScore W769006927C185592680 @default.
- W769006927 hasConceptScore W769006927C185798385 @default.
- W769006927 hasConceptScore W769006927C199360897 @default.
- W769006927 hasConceptScore W769006927C205649164 @default.
- W769006927 hasConceptScore W769006927C41008148 @default.
- W769006927 hasConceptScore W769006927C53848692 @default.
- W769006927 hasConceptScore W769006927C65956243 @default.
- W769006927 hasLocation W7690069271 @default.
- W769006927 hasOpenAccess W769006927 @default.
- W769006927 hasPrimaryLocation W7690069271 @default.
- W769006927 hasRelatedWork W2011540334 @default.
- W769006927 hasRelatedWork W2015438802 @default.
- W769006927 hasRelatedWork W2060904466 @default.
- W769006927 hasRelatedWork W207171596 @default.
- W769006927 hasRelatedWork W2104537159 @default.
- W769006927 hasRelatedWork W2522290688 @default.
- W769006927 hasRelatedWork W2602063869 @default.
- W769006927 hasRelatedWork W2761051094 @default.
- W769006927 hasRelatedWork W2889414485 @default.
- W769006927 hasRelatedWork W2903591455 @default.
- W769006927 hasRelatedWork W2905307306 @default.
- W769006927 hasRelatedWork W2907815954 @default.
- W769006927 hasRelatedWork W2968969322 @default.
- W769006927 hasRelatedWork W2983490123 @default.
- W769006927 hasRelatedWork W2990015413 @default.
- W769006927 hasRelatedWork W3008495456 @default.
- W769006927 hasRelatedWork W3033718470 @default.
- W769006927 hasRelatedWork W3036850052 @default.
- W769006927 hasRelatedWork W3112400876 @default.
- W769006927 hasRelatedWork W615737156 @default.
- W769006927 isParatext "false" @default.
- W769006927 isRetracted "false" @default.
- W769006927 magId "769006927" @default.
- W769006927 workType "article" @default.