An efficient algorithm for Cholesky decomposition of electron repulsion integrals
نویسندگان
چکیده
منابع مشابه
Horizontal vectorization of electron repulsion integrals
We present an efficient implementation of the Obara-Saika algorithm for the computation of electron repulsion integrals that utilizes vector intrinsics to calculate several primitive integrals concurrently in a SIMD vector. Initial benchmarks display a 2-4 times speedup with AVX instructions over comparable scalar code, depending on the basis set. Speedup over scalar code is found to be sensiti...
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The efficient transformation of ( m 0 1 no ) to ( ub 1 cd ) two - electron repulsion integrals
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متن کاملDensity-Fitting Approximations to the Electron Repulsion Integrals
Here we will follow some of the presentation from Werner, Manby, and Knowles. 1 Density fitting is a way to approximate the usual two-electron integrals, (pq|rs) = dr 1 dr 2 φ p (r 1)φ q (r 1) 1 r 12 φ r (r 2)φ s (r 2), (1) where we have assumed real orbitals. We may also consider this electron repulsion integral as the repulsion between two generalized electron densities,
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5083802