Matches in SemOpenAlex for { <https://semopenalex.org/work/W2618714761> ?p ?o ?g. }
- W2618714761 abstract "In this study we pursue the most efficient paths for the evaluation of three-center electron repulsion integrals (ERIs) over solid harmonic Gaussian functions of various angular momenta. First, the adaptation of the well-established techniques developed for four-center ERIs, such as the Obara–Saika, McMurchie–Davidson, Gill–Head-Gordon–Pople, and Rys quadrature schemes, and the combinations thereof for three-center ERIs is discussed. Several algorithmic aspects, such as the order of the various operations and primitive loops as well as prescreening strategies, are analyzed. Second, the number of floating point operations (FLOPs) is estimated for the various algorithms derived, and based on these results the most promising ones are selected. We report the efficient implementation of the latter algorithms invoking automated programming techniques and also evaluate their practical performance. We conclude that the simplified Obara–Saika scheme of Ahlrichs is the most cost-effective one in the majority of cases, but the modified Gill–Head-Gordon–Pople and Rys algorithms proposed herein are preferred for particular shell triplets. Our numerical experiments also show that even though the solid harmonic transformation and the horizontal recurrence require significantly fewer FLOPs if performed at the contracted level, this approach does not improve the efficiency in practical cases. Instead, it is more advantageous to carry out these operations at the primitive level, which allows for more efficient integral prescreening and memory layout." @default.
- W2618714761 created "2017-06-05" @default.
- W2618714761 creator A5027116899 @default.
- W2618714761 creator A5064801936 @default.
- W2618714761 date "2017-05-22" @default.
- W2618714761 modified "2023-10-18" @default.
- W2618714761 title "Efficient evaluation of three-center Coulomb integrals" @default.
- W2618714761 cites W1420246014 @default.
- W2618714761 cites W1666183800 @default.
- W2618714761 cites W1937600481 @default.
- W2618714761 cites W1973310580 @default.
- W2618714761 cites W1979722129 @default.
- W2618714761 cites W1984549626 @default.
- W2618714761 cites W1985122440 @default.
- W2618714761 cites W1990460776 @default.
- W2618714761 cites W1994112381 @default.
- W2618714761 cites W1997684194 @default.
- W2618714761 cites W2003264152 @default.
- W2618714761 cites W2003609201 @default.
- W2618714761 cites W2009160077 @default.
- W2618714761 cites W2011540334 @default.
- W2618714761 cites W2014015984 @default.
- W2618714761 cites W2014611981 @default.
- W2618714761 cites W2016293616 @default.
- W2618714761 cites W2017315536 @default.
- W2618714761 cites W2018586657 @default.
- W2618714761 cites W2020056288 @default.
- W2618714761 cites W2020328455 @default.
- W2618714761 cites W2029228724 @default.
- W2618714761 cites W2037210960 @default.
- W2618714761 cites W2039574885 @default.
- W2618714761 cites W2044424215 @default.
- W2618714761 cites W2044682544 @default.
- W2618714761 cites W2054510591 @default.
- W2618714761 cites W2055230539 @default.
- W2618714761 cites W2056361814 @default.
- W2618714761 cites W2056385843 @default.
- W2618714761 cites W2056794837 @default.
- W2618714761 cites W2057061175 @default.
- W2618714761 cites W2057953020 @default.
- W2618714761 cites W2060718458 @default.
- W2618714761 cites W2062270654 @default.
- W2618714761 cites W2064798852 @default.
- W2618714761 cites W2069006374 @default.
- W2618714761 cites W2070593900 @default.
- W2618714761 cites W2072099189 @default.
- W2618714761 cites W2073740326 @default.
- W2618714761 cites W2073972481 @default.
- W2618714761 cites W2078301437 @default.
- W2618714761 cites W2082719796 @default.
- W2618714761 cites W2083963989 @default.
- W2618714761 cites W2087864238 @default.
- W2618714761 cites W2088456870 @default.
- W2618714761 cites W2090150753 @default.
- W2618714761 cites W2090432916 @default.
- W2618714761 cites W2098402472 @default.
- W2618714761 cites W2106696584 @default.
- W2618714761 cites W2109665034 @default.
- W2618714761 cites W2110075377 @default.
- W2618714761 cites W2116823396 @default.
- W2618714761 cites W2137316083 @default.
- W2618714761 cites W2140194683 @default.
- W2618714761 cites W2147303166 @default.
- W2618714761 cites W2155742788 @default.
- W2618714761 cites W2164463209 @default.
- W2618714761 cites W2171260708 @default.
- W2618714761 cites W2172195692 @default.
- W2618714761 cites W2411765360 @default.
- W2618714761 cites W2412697020 @default.
- W2618714761 cites W2518756284 @default.
- W2618714761 cites W2548442870 @default.
- W2618714761 cites W3098412368 @default.
- W2618714761 cites W4240035468 @default.
- W2618714761 doi "https://doi.org/10.1063/1.4983393" @default.
- W2618714761 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5440237" @default.
- W2618714761 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28571354" @default.
- W2618714761 hasPublicationYear "2017" @default.
- W2618714761 type Work @default.
- W2618714761 sameAs 2618714761 @default.
- W2618714761 citedByCount "12" @default.
- W2618714761 countsByYear W26187147612018 @default.
- W2618714761 countsByYear W26187147612019 @default.
- W2618714761 countsByYear W26187147612020 @default.
- W2618714761 countsByYear W26187147612021 @default.
- W2618714761 countsByYear W26187147612023 @default.
- W2618714761 crossrefType "journal-article" @default.
- W2618714761 hasAuthorship W2618714761A5027116899 @default.
- W2618714761 hasAuthorship W2618714761A5064801936 @default.
- W2618714761 hasBestOaLocation W26187147612 @default.
- W2618714761 hasConcept C104317684 @default.
- W2618714761 hasConcept C11413529 @default.
- W2618714761 hasConcept C120665830 @default.
- W2618714761 hasConcept C121332964 @default.
- W2618714761 hasConcept C163716315 @default.
- W2618714761 hasConcept C173608175 @default.
- W2618714761 hasConcept C185592680 @default.
- W2618714761 hasConcept C204241405 @default.
- W2618714761 hasConcept C28826006 @default.
- W2618714761 hasConcept C33923547 @default.
- W2618714761 hasConcept C3826847 @default.