FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2332262004> ?p ?o ?g. }

• W2332262004 abstract "We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using higher-order spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single framework and is applicable to both pseudopotential as well as all-electron calculations. The key ideas involved in the development of this method include: (i) employing a higher-order spectral finite-element basis that is amenable to mesh adaption; (ii) using a Chebyshev filter to construct a subspace, which is an approximation to the occupied eigenspace in a given self-consistent field iteration; (iii) using a localization procedure to construct a nonorthogonal localized basis spanning the Chebyshev filtered subspace; and (iv) using a Fermi-operator expansion in terms of the subspace-projected Hamiltonian represented in the nonorthogonal localized basis to compute relevant quantities like the density matrix, electron density, and band energy. We demonstrate the accuracy and efficiency of the proposed approach on benchmark systems involving pseudopotential calculations on aluminum nanoclusters up to 3430 atoms and on alkane chains up to 7052 atoms, as well as all-electron calculations on silicon nanoclusters up to 3920 electrons. The benchmark studies revealed that accuracies commensurate with chemical accuracy can be obtained with the proposed method, and a subquadratic-scaling with system size was observed for the range of materials systems studied. In particular, for the alkane chains---representing an insulating material---close to linear scaling is observed, whereas, for aluminum nanoclusters---representing a metallic material---the scaling is observed to be $mathcal{O}({N}^{1.46})$. For all-electron calculations on silicon nanoclusters, the scaling with the number of electrons is computed to be $mathcal{O}({N}^{1.75})$. In all the benchmark systems, significant computational savings have been realized with the proposed approach, with approximately tenfold speedups observed for the largest systems with respect to reference calculations." @default.
• W2332262004 created "2016-06-24" @default.
• W2332262004 creator A5006888181 @default.
• W2332262004 creator A5053209270 @default.
• W2332262004 date "2014-09-15" @default.
• W2332262004 modified "2023-10-14" @default.
• W2332262004 title "Subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization" @default.
• W2332262004 cites W1492326914 @default.
• W2332262004 cites W1563154033 @default.
• W2332262004 cites W1963908375 @default.
• W2332262004 cites W1964085973 @default.
• W2332262004 cites W1966406013 @default.
• W2332262004 cites W1966874709 @default.
• W2332262004 cites W1967479490 @default.
• W2332262004 cites W1968874869 @default.
• W2332262004 cites W1969233413 @default.
• W2332262004 cites W1969704700 @default.
• W2332262004 cites W1972395371 @default.
• W2332262004 cites W1972649461 @default.
• W2332262004 cites W1974401887 @default.
• W2332262004 cites W1975097116 @default.
• W2332262004 cites W1976786258 @default.
• W2332262004 cites W1977146182 @default.
• W2332262004 cites W1978005976 @default.
• W2332262004 cites W1981368803 @default.
• W2332262004 cites W1983650784 @default.
• W2332262004 cites W1984306249 @default.
• W2332262004 cites W1985095956 @default.
• W2332262004 cites W1985217790 @default.
• W2332262004 cites W1988150292 @default.
• W2332262004 cites W1991050432 @default.
• W2332262004 cites W1992037911 @default.
• W2332262004 cites W1995696119 @default.
• W2332262004 cites W2000492442 @default.
• W2332262004 cites W2002070885 @default.
• W2332262004 cites W2002715746 @default.
• W2332262004 cites W2003656569 @default.
• W2332262004 cites W2005062393 @default.
• W2332262004 cites W2006572775 @default.
• W2332262004 cites W2006787354 @default.
• W2332262004 cites W2009900866 @default.
• W2332262004 cites W2011529683 @default.
• W2332262004 cites W2021990249 @default.
• W2332262004 cites W2022280414 @default.
• W2332262004 cites W2022614303 @default.
• W2332262004 cites W2026907619 @default.
• W2332262004 cites W2030976617 @default.
• W2332262004 cites W2032569130 @default.
• W2332262004 cites W2033429577 @default.
• W2332262004 cites W2035223648 @default.
• W2332262004 cites W2035721486 @default.
• W2332262004 cites W2037365376 @default.
• W2332262004 cites W2037663519 @default.
• W2332262004 cites W2038281434 @default.
• W2332262004 cites W2039113872 @default.
• W2332262004 cites W2043341517 @default.
• W2332262004 cites W2045596260 @default.
• W2332262004 cites W2050979765 @default.
• W2332262004 cites W2051557041 @default.
• W2332262004 cites W2052289030 @default.
• W2332262004 cites W2052637367 @default.
• W2332262004 cites W2055640329 @default.
• W2332262004 cites W2056386211 @default.
• W2332262004 cites W2061724428 @default.
• W2332262004 cites W2065742525 @default.
• W2332262004 cites W2070126925 @default.
• W2332262004 cites W2072565812 @default.
• W2332262004 cites W2073773252 @default.
• W2332262004 cites W2074487209 @default.
• W2332262004 cites W2076341324 @default.
• W2332262004 cites W2079755350 @default.
• W2332262004 cites W2082301489 @default.
• W2332262004 cites W2083222334 @default.
• W2332262004 cites W2088624536 @default.
• W2332262004 cites W2089405697 @default.
• W2332262004 cites W2091680541 @default.
• W2332262004 cites W2093861682 @default.
• W2332262004 cites W2109727643 @default.
• W2332262004 cites W2112411786 @default.
• W2332262004 cites W2116808829 @default.
• W2332262004 cites W2117686912 @default.
• W2332262004 cites W2120901082 @default.
• W2332262004 cites W2124687335 @default.
• W2332262004 cites W2126042721 @default.
• W2332262004 cites W2141704677 @default.
• W2332262004 cites W2141869302 @default.
• W2332262004 cites W2144843195 @default.
• W2332262004 cites W2148424525 @default.
• W2332262004 cites W2159766802 @default.
• W2332262004 cites W2164805481 @default.
• W2332262004 cites W2166244948 @default.
• W2332262004 cites W2167116484 @default.
• W2332262004 cites W2230728100 @default.
• W2332262004 cites W2323133887 @default.
• W2332262004 cites W2411551923 @default.
• W2332262004 cites W2950119333 @default.
• W2332262004 cites W2963649064 @default.
• W2332262004 cites W3102173084 @default.
• W2332262004 cites W3103887024 @default.
• W2332262004 cites W4238885544 @default.

• next