Matches in SemOpenAlex for { <https://semopenalex.org/work/W2070909825> ?p ?o ?g. }
- W2070909825 endingPage "421" @default.
- W2070909825 startingPage "405" @default.
- W2070909825 abstract "The conventional linear combination of Gaussian-type orbitals (LCGTO) density functional (DF) method fits the exchange–correlation (XC) potentials and energy density within an auxiliary basis. The benefits of this approach versus straightforward numerical quadrature of the XC terms will be discussed. However, the conventional fitting procedure scales cubically with system size and is therefore ill-suited for applications on very large systems. A divide-and-conquer (DAC) approach to the fits of the XC terms has been developed and implemented within the DeFT DF software package. This DAC procedure will be outlined, and the results and timings of benchmark 6-31G** calculations on extended glycine polypeptides will be presented. Other changes made to DeFT's XC subroutines, necessary to achieve near-linear scaling, will also be discussed. DeFT's grids have also been refined to achieve greater precision, and a scheme using fewer points for fitting procedures and more points for numerical integrations is presented. Through our preliminary efforts, we have achieved scalings in the XC modules no worse than N1.4 (N is the number of atoms) for peptides that range in size up to 83 atoms. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 405–421, 1998" @default.
- W2070909825 created "2016-06-24" @default.
- W2070909825 creator A5020722245 @default.
- W2070909825 creator A5028533696 @default.
- W2070909825 creator A5077883104 @default.
- W2070909825 date "1998-01-01" @default.
- W2070909825 modified "2023-10-18" @default.
- W2070909825 title "Toward linear scaling with fitted exchange-correlation terms in the LCGTO-DF method via a divide-and-conquer approach" @default.
- W2070909825 cites W1969233413 @default.
- W2070909825 cites W1975244747 @default.
- W2070909825 cites W1979857834 @default.
- W2070909825 cites W1979949205 @default.
- W2070909825 cites W1985305274 @default.
- W2070909825 cites W1985583109 @default.
- W2070909825 cites W1986130927 @default.
- W2070909825 cites W1988241665 @default.
- W2070909825 cites W1994876831 @default.
- W2070909825 cites W2002048114 @default.
- W2070909825 cites W2002401010 @default.
- W2070909825 cites W2006718195 @default.
- W2070909825 cites W2006806329 @default.
- W2070909825 cites W2010170813 @default.
- W2070909825 cites W2020428152 @default.
- W2070909825 cites W2023271753 @default.
- W2070909825 cites W2029016329 @default.
- W2070909825 cites W2029228724 @default.
- W2070909825 cites W2030687437 @default.
- W2070909825 cites W2038496679 @default.
- W2070909825 cites W2038533471 @default.
- W2070909825 cites W2039035988 @default.
- W2070909825 cites W2049459450 @default.
- W2070909825 cites W2057061175 @default.
- W2070909825 cites W2070590254 @default.
- W2070909825 cites W2071341862 @default.
- W2070909825 cites W2076656428 @default.
- W2070909825 cites W2082258620 @default.
- W2070909825 cites W2082719796 @default.
- W2070909825 cites W2082993877 @default.
- W2070909825 cites W2085676870 @default.
- W2070909825 cites W2086957099 @default.
- W2070909825 cites W2088023640 @default.
- W2070909825 cites W2090018656 @default.
- W2070909825 cites W2125132504 @default.
- W2070909825 cites W2143981217 @default.
- W2070909825 cites W2147303166 @default.
- W2070909825 cites W2163050572 @default.
- W2070909825 cites W2623841684 @default.
- W2070909825 cites W4239403168 @default.
- W2070909825 doi "https://doi.org/10.1002/(sici)1097-461x(1998)69:3<405::aid-qua18>3.0.co;2-0" @default.
- W2070909825 hasPublicationYear "1998" @default.
- W2070909825 type Work @default.
- W2070909825 sameAs 2070909825 @default.
- W2070909825 citedByCount "13" @default.
- W2070909825 countsByYear W20709098252012 @default.
- W2070909825 countsByYear W20709098252015 @default.
- W2070909825 countsByYear W20709098252017 @default.
- W2070909825 countsByYear W20709098252023 @default.
- W2070909825 crossrefType "journal-article" @default.
- W2070909825 hasAuthorship W2070909825A5020722245 @default.
- W2070909825 hasAuthorship W2070909825A5028533696 @default.
- W2070909825 hasAuthorship W2070909825A5077883104 @default.
- W2070909825 hasConcept C111919701 @default.
- W2070909825 hasConcept C11413529 @default.
- W2070909825 hasConcept C121332964 @default.
- W2070909825 hasConcept C121864883 @default.
- W2070909825 hasConcept C13280743 @default.
- W2070909825 hasConcept C134306372 @default.
- W2070909825 hasConcept C147120987 @default.
- W2070909825 hasConcept C159985019 @default.
- W2070909825 hasConcept C163716315 @default.
- W2070909825 hasConcept C167196314 @default.
- W2070909825 hasConcept C170122806 @default.
- W2070909825 hasConcept C185798385 @default.
- W2070909825 hasConcept C189394030 @default.
- W2070909825 hasConcept C192562407 @default.
- W2070909825 hasConcept C204323151 @default.
- W2070909825 hasConcept C205649164 @default.
- W2070909825 hasConcept C2524010 @default.
- W2070909825 hasConcept C27016315 @default.
- W2070909825 hasConcept C28826006 @default.
- W2070909825 hasConcept C33923547 @default.
- W2070909825 hasConcept C41008148 @default.
- W2070909825 hasConcept C48265008 @default.
- W2070909825 hasConcept C62520636 @default.
- W2070909825 hasConcept C71559656 @default.
- W2070909825 hasConcept C96147967 @default.
- W2070909825 hasConcept C99844830 @default.
- W2070909825 hasConceptScore W2070909825C111919701 @default.
- W2070909825 hasConceptScore W2070909825C11413529 @default.
- W2070909825 hasConceptScore W2070909825C121332964 @default.
- W2070909825 hasConceptScore W2070909825C121864883 @default.
- W2070909825 hasConceptScore W2070909825C13280743 @default.
- W2070909825 hasConceptScore W2070909825C134306372 @default.
- W2070909825 hasConceptScore W2070909825C147120987 @default.
- W2070909825 hasConceptScore W2070909825C159985019 @default.
- W2070909825 hasConceptScore W2070909825C163716315 @default.
- W2070909825 hasConceptScore W2070909825C167196314 @default.
- W2070909825 hasConceptScore W2070909825C170122806 @default.