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- W3104319953 endingPage "453001" @default.
- W3104319953 startingPage "453001" @default.
- W3104319953 abstract "A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory as it pertains to the convergence of self-consistent field iterations. Sources of inefficiencies and instabilities are identified, and methods to mitigate these difficulties are discussed. Second, we introduce a framework to assess the relative utility of algorithms in the present context, comprising a representative benchmark suite of over fifty Kohn-Sham simulation inputs, the textsc{scf}-$x_n$ suite. This provides a new tool to develop, evaluate and compare new algorithms in a fair, well-defined and transparent manner." @default.
- W3104319953 created "2020-11-23" @default.
- W3104319953 creator A5027396799 @default.
- W3104319953 creator A5037782670 @default.
- W3104319953 creator A5054271881 @default.
- W3104319953 date "2019-08-14" @default.
- W3104319953 modified "2023-10-04" @default.
- W3104319953 title "Computing the self-consistent field in Kohn–Sham density functional theory" @default.
- W3104319953 cites W1458771408 @default.
- W3104319953 cites W1666183800 @default.
- W3104319953 cites W1699176673 @default.
- W3104319953 cites W1708984004 @default.
- W3104319953 cites W1966323145 @default.
- W3104319953 cites W1966757299 @default.
- W3104319953 cites W1966801132 @default.
- W3104319953 cites W1968346175 @default.
- W3104319953 cites W1969545869 @default.
- W3104319953 cites W1969891690 @default.
- W3104319953 cites W1972909908 @default.
- W3104319953 cites W1974333117 @default.
- W3104319953 cites W1977822596 @default.
- W3104319953 cites W1979611286 @default.
- W3104319953 cites W1981368803 @default.
- W3104319953 cites W1982282972 @default.
- W3104319953 cites W1982664426 @default.
- W3104319953 cites W1983187516 @default.
- W3104319953 cites W1983348565 @default.
- W3104319953 cites W1983354332 @default.
- W3104319953 cites W1983925440 @default.
- W3104319953 cites W1984126649 @default.
- W3104319953 cites W1986498940 @default.
- W3104319953 cites W1988107301 @default.
- W3104319953 cites W1989301183 @default.
- W3104319953 cites W1989480482 @default.
- W3104319953 cites W1992028354 @default.
- W3104319953 cites W1995080413 @default.
- W3104319953 cites W2003314921 @default.
- W3104319953 cites W2004140015 @default.
- W3104319953 cites W2005029077 @default.
- W3104319953 cites W2008153697 @default.
- W3104319953 cites W2009522011 @default.
- W3104319953 cites W2011079470 @default.
- W3104319953 cites W2013183108 @default.
- W3104319953 cites W2013467868 @default.
- W3104319953 cites W2025470258 @default.
- W3104319953 cites W2030976617 @default.
- W3104319953 cites W2032875116 @default.
- W3104319953 cites W2032975107 @default.
- W3104319953 cites W2033488292 @default.
- W3104319953 cites W2035223648 @default.
- W3104319953 cites W2038281434 @default.
- W3104319953 cites W2042346924 @default.
- W3104319953 cites W2043531068 @default.
- W3104319953 cites W2043697437 @default.
- W3104319953 cites W2046001409 @default.
- W3104319953 cites W2047538327 @default.
- W3104319953 cites W2048633871 @default.
- W3104319953 cites W2050729144 @default.
- W3104319953 cites W2052171888 @default.
- W3104319953 cites W2055208155 @default.
- W3104319953 cites W2055698188 @default.
- W3104319953 cites W2056141479 @default.
- W3104319953 cites W2057342157 @default.
- W3104319953 cites W2062294426 @default.
- W3104319953 cites W2065152839 @default.
- W3104319953 cites W2065542389 @default.
- W3104319953 cites W2066907462 @default.
- W3104319953 cites W2067100748 @default.
- W3104319953 cites W2067202464 @default.
- W3104319953 cites W2070507131 @default.
- W3104319953 cites W2071363955 @default.
- W3104319953 cites W2071750684 @default.
- W3104319953 cites W2073312251 @default.
- W3104319953 cites W2074204869 @default.
- W3104319953 cites W2075656809 @default.
- W3104319953 cites W2076258130 @default.
- W3104319953 cites W2076605490 @default.
- W3104319953 cites W2079994357 @default.
- W3104319953 cites W2081110089 @default.
- W3104319953 cites W2082735946 @default.
- W3104319953 cites W2083222334 @default.
- W3104319953 cites W2083745739 @default.
- W3104319953 cites W2088316286 @default.
- W3104319953 cites W2088909014 @default.
- W3104319953 cites W2090097805 @default.
- W3104319953 cites W2090874266 @default.
- W3104319953 cites W2098432400 @default.
- W3104319953 cites W2104198521 @default.
- W3104319953 cites W2104757784 @default.
- W3104319953 cites W2114013702 @default.
- W3104319953 cites W2120145199 @default.
- W3104319953 cites W2138522514 @default.
- W3104319953 cites W2139062161 @default.
- W3104319953 cites W2144692620 @default.
- W3104319953 cites W2155173831 @default.
- W3104319953 cites W2157139381 @default.
- W3104319953 cites W2159752439 @default.
- W3104319953 cites W2163052154 @default.