Matches in SemOpenAlex for { <https://semopenalex.org/work/W2992483234> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W2992483234 abstract "A new method for generating fitting grids for least-squares tensor hypercontraction (LS-THC) is presented. This method draws inspiration from the related interpolative separable density fitting (ISDF) technique, but uses only a pivoted Cholesky decomposition of the metric matrix, S, already computed as a matter of course in LS-THC. The size and quality of the resulting grid is controlled by a user-defined cutoff parameter and the size of the starting grid. Additionally, the Cholesky-based method provides an alternative and possible more numerically stable method for performing the least-squares fit. The quality of the grids produced is evaluated for LS-DF-THC-MP2 calculations on retinal and benzene, the former with a large starting grid and small cc-pVDZ basis set, and the latter with a wide range of grids and basis sets. The error and grid size is found to be well-controlled by either the cutoff parameter (with a large starting grid) or the starting grid size (with a tight cutoff) and highly predictable. The Cholesky-based method is also able to generate unique grids tailored to different charge distributions, for example the (ab|, (ai|, and (ij| distributions that arise in the molecular orbital integrals. While only the (ai| grid directly affects the MP2 energy, the relative sizes of the other grids are examined." @default.
- W2992483234 created "2019-12-13" @default.
- W2992483234 creator A5019062687 @default.
- W2992483234 date "2019-12-04" @default.
- W2992483234 modified "2023-09-27" @default.
- W2992483234 title "Improved Grid Optimization and Fitting in Least Squares Tensor Hypercontraction" @default.
- W2992483234 cites W1974642500 @default.
- W2992483234 cites W1979206729 @default.
- W2992483234 cites W1985112446 @default.
- W2992483234 cites W1996064028 @default.
- W2992483234 cites W1997321933 @default.
- W2992483234 cites W1999396897 @default.
- W2992483234 cites W2009812736 @default.
- W2992483234 cites W2026753010 @default.
- W2992483234 cites W2030201087 @default.
- W2992483234 cites W2033613860 @default.
- W2992483234 cites W2037035785 @default.
- W2992483234 cites W2039293281 @default.
- W2992483234 cites W2064798852 @default.
- W2992483234 cites W2069006374 @default.
- W2992483234 cites W2086327402 @default.
- W2992483234 cites W2088039929 @default.
- W2992483234 cites W2129123595 @default.
- W2992483234 cites W2320764870 @default.
- W2992483234 cites W2469709202 @default.
- W2992483234 cites W2605509225 @default.
- W2992483234 cites W2883748393 @default.
- W2992483234 cites W2964091705 @default.
- W2992483234 hasPublicationYear "2019" @default.
- W2992483234 type Work @default.
- W2992483234 sameAs 2992483234 @default.
- W2992483234 citedByCount "0" @default.
- W2992483234 crossrefType "posted-content" @default.
- W2992483234 hasAuthorship W2992483234A5019062687 @default.
- W2992483234 hasConcept C105795698 @default.
- W2992483234 hasConcept C11413529 @default.
- W2992483234 hasConcept C121332964 @default.
- W2992483234 hasConcept C12426560 @default.
- W2992483234 hasConcept C155281189 @default.
- W2992483234 hasConcept C158693339 @default.
- W2992483234 hasConcept C162324750 @default.
- W2992483234 hasConcept C176217482 @default.
- W2992483234 hasConcept C185429906 @default.
- W2992483234 hasConcept C187691185 @default.
- W2992483234 hasConcept C21547014 @default.
- W2992483234 hasConcept C2524010 @default.
- W2992483234 hasConcept C2778217198 @default.
- W2992483234 hasConcept C28826006 @default.
- W2992483234 hasConcept C33923547 @default.
- W2992483234 hasConcept C34727166 @default.
- W2992483234 hasConcept C41008148 @default.
- W2992483234 hasConcept C62520636 @default.
- W2992483234 hasConcept C9936470 @default.
- W2992483234 hasConceptScore W2992483234C105795698 @default.
- W2992483234 hasConceptScore W2992483234C11413529 @default.
- W2992483234 hasConceptScore W2992483234C121332964 @default.
- W2992483234 hasConceptScore W2992483234C12426560 @default.
- W2992483234 hasConceptScore W2992483234C155281189 @default.
- W2992483234 hasConceptScore W2992483234C158693339 @default.
- W2992483234 hasConceptScore W2992483234C162324750 @default.
- W2992483234 hasConceptScore W2992483234C176217482 @default.
- W2992483234 hasConceptScore W2992483234C185429906 @default.
- W2992483234 hasConceptScore W2992483234C187691185 @default.
- W2992483234 hasConceptScore W2992483234C21547014 @default.
- W2992483234 hasConceptScore W2992483234C2524010 @default.
- W2992483234 hasConceptScore W2992483234C2778217198 @default.
- W2992483234 hasConceptScore W2992483234C28826006 @default.
- W2992483234 hasConceptScore W2992483234C33923547 @default.
- W2992483234 hasConceptScore W2992483234C34727166 @default.
- W2992483234 hasConceptScore W2992483234C41008148 @default.
- W2992483234 hasConceptScore W2992483234C62520636 @default.
- W2992483234 hasConceptScore W2992483234C9936470 @default.
- W2992483234 hasLocation W29924832341 @default.
- W2992483234 hasOpenAccess W2992483234 @default.
- W2992483234 hasPrimaryLocation W29924832341 @default.
- W2992483234 hasRelatedWork W1492093378 @default.
- W2992483234 hasRelatedWork W1973121021 @default.
- W2992483234 hasRelatedWork W1975230235 @default.
- W2992483234 hasRelatedWork W2031310535 @default.
- W2992483234 hasRelatedWork W2037173435 @default.
- W2992483234 hasRelatedWork W2063983435 @default.
- W2992483234 hasRelatedWork W2064187665 @default.
- W2992483234 hasRelatedWork W2090509231 @default.
- W2992483234 hasRelatedWork W2134833963 @default.
- W2992483234 hasRelatedWork W2135609812 @default.
- W2992483234 hasRelatedWork W2136808865 @default.
- W2992483234 hasRelatedWork W2167820110 @default.
- W2992483234 hasRelatedWork W2313126208 @default.
- W2992483234 hasRelatedWork W2352862137 @default.
- W2992483234 hasRelatedWork W2597374165 @default.
- W2992483234 hasRelatedWork W2964109560 @default.
- W2992483234 hasRelatedWork W3015752370 @default.
- W2992483234 hasRelatedWork W3135863358 @default.
- W2992483234 hasRelatedWork W3141077599 @default.
- W2992483234 hasRelatedWork W2874322717 @default.
- W2992483234 isParatext "false" @default.
- W2992483234 isRetracted "false" @default.
- W2992483234 magId "2992483234" @default.
- W2992483234 workType "article" @default.