FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2070126925> ?p ?o ?g. }

• W2070126925 endingPage "343" @default.
• W2070126925 startingPage "308" @default.
• W2070126925 abstract "We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an a-priori mesh adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss-Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100-200 fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposed solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretization of the Kohn-Sham DFT problem. Our studies suggest that staggering computational savings of the order of 1000 fold relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors." @default.
• W2070126925 created "2016-06-24" @default.
• W2070126925 creator A5006888181 @default.
• W2070126925 creator A5009243970 @default.
• W2070126925 creator A5033232566 @default.
• W2070126925 creator A5053209270 @default.
• W2070126925 creator A5091619550 @default.
• W2070126925 date "2013-11-01" @default.
• W2070126925 modified "2023-10-18" @default.
• W2070126925 title "Higher-order adaptive finite-element methods for Kohn–Sham density functional theory" @default.
• W2070126925 cites W1963908375 @default.
• W2070126925 cites W1967479490 @default.
• W2070126925 cites W1969264669 @default.
• W2070126925 cites W1974262271 @default.
• W2070126925 cites W1974401887 @default.
• W2070126925 cites W1975097116 @default.
• W2070126925 cites W1975832162 @default.
• W2070126925 cites W1976786258 @default.
• W2070126925 cites W1977146182 @default.
• W2070126925 cites W1977822596 @default.
• W2070126925 cites W1978005976 @default.
• W2070126925 cites W1983650784 @default.
• W2070126925 cites W1985095956 @default.
• W2070126925 cites W2002070885 @default.
• W2070126925 cites W2003656569 @default.
• W2070126925 cites W2004140015 @default.
• W2070126925 cites W2006572775 @default.
• W2070126925 cites W2006787354 @default.
• W2070126925 cites W2011655084 @default.
• W2070126925 cites W2013183108 @default.
• W2070126925 cites W2013467868 @default.
• W2070126925 cites W2018039791 @default.
• W2070126925 cites W2018566483 @default.
• W2070126925 cites W2021990249 @default.
• W2070126925 cites W2022614303 @default.
• W2070126925 cites W2030976617 @default.
• W2070126925 cites W2032569130 @default.
• W2070126925 cites W2032875116 @default.
• W2070126925 cites W2035223648 @default.
• W2070126925 cites W2038281434 @default.
• W2070126925 cites W2039113872 @default.
• W2070126925 cites W2043195789 @default.
• W2070126925 cites W2043341517 @default.
• W2070126925 cites W2047352485 @default.
• W2070126925 cites W2050033784 @default.
• W2070126925 cites W2052637367 @default.
• W2070126925 cites W2054444577 @default.
• W2070126925 cites W2055640329 @default.
• W2070126925 cites W2069027288 @default.
• W2070126925 cites W2069674767 @default.
• W2070126925 cites W2073955633 @default.
• W2070126925 cites W2074487209 @default.
• W2070126925 cites W2082301489 @default.
• W2070126925 cites W2083222334 @default.
• W2070126925 cites W2086160340 @default.
• W2070126925 cites W2091680541 @default.
• W2070126925 cites W2092011174 @default.
• W2070126925 cites W2093861682 @default.
• W2070126925 cites W2094849288 @default.
• W2070126925 cites W2107379699 @default.
• W2070126925 cites W2109727643 @default.
• W2070126925 cites W2110186881 @default.
• W2070126925 cites W2116808829 @default.
• W2070126925 cites W2124673426 @default.
• W2070126925 cites W2124687335 @default.
• W2070126925 cites W2134389839 @default.
• W2070126925 cites W2141704677 @default.
• W2070126925 cites W2159766802 @default.
• W2070126925 cites W2166244948 @default.
• W2070126925 cites W2167116484 @default.
• W2070126925 cites W2230728100 @default.
• W2070126925 cites W3102173084 @default.
• W2070126925 doi "https://doi.org/10.1016/j.jcp.2013.06.042" @default.
• W2070126925 hasPublicationYear "2013" @default.
• W2070126925 type Work @default.
• W2070126925 sameAs 2070126925 @default.
• W2070126925 citedByCount "97" @default.
• W2070126925 countsByYear W20701269252013 @default.
• W2070126925 countsByYear W20701269252014 @default.
• W2070126925 countsByYear W20701269252015 @default.
• W2070126925 countsByYear W20701269252016 @default.
• W2070126925 countsByYear W20701269252017 @default.
• W2070126925 countsByYear W20701269252018 @default.
• W2070126925 countsByYear W20701269252019 @default.
• W2070126925 countsByYear W20701269252020 @default.
• W2070126925 countsByYear W20701269252021 @default.
• W2070126925 countsByYear W20701269252022 @default.
• W2070126925 countsByYear W20701269252023 @default.
• W2070126925 crossrefType "journal-article" @default.
• W2070126925 hasAuthorship W2070126925A5006888181 @default.
• W2070126925 hasAuthorship W2070126925A5009243970 @default.
• W2070126925 hasAuthorship W2070126925A5033232566 @default.
• W2070126925 hasAuthorship W2070126925A5053209270 @default.
• W2070126925 hasAuthorship W2070126925A5091619550 @default.
• W2070126925 hasBestOaLocation W20701269252 @default.
• W2070126925 hasConcept C11413529 @default.
• W2070126925 hasConcept C121332964 @default.
• W2070126925 hasConcept C132378524 @default.

• next