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• W2085676870 abstract "The cost of numerical integration in density-functional theory scales as the cube of the size of the molecule: it is proportional to the number of grid points and to the square of the number of basis functions. We describe a scheme that makes this cost independent of the number of basis functions, thus yielding an algorithm that scales linearly with the size of the molecule. The error introduced by the present scheme can be made as small as desired by lowering a threshold T. The method can be applied to any quadrature rule and local basis set." @default.
• W2085676870 created "2016-06-24" @default.
• W2085676870 creator A5019365851 @default.
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• W2085676870 date "1995-07-01" @default.
• W2085676870 modified "2023-09-26" @default.
• W2085676870 title "An algorithm for 3D numerical integration that scales linearly with the size of the molecule" @default.
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• W2085676870 doi "https://doi.org/10.1016/0009-2614(95)00665-q" @default.
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