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- W2024232811 abstract "We present a comparison between two computational approaches based on density-functional theory in the generalized gradient approximation with plane waves or localized basis sets, using, respectively, VASP and SIESTA codes. The study is focused on the description of two crystalline microporous aluminophosphates: ${mathrm{AlPO}}_{4}ensuremath{-}34$ and ${mathrm{AlPO}}_{4}ensuremath{-}18.$ After a necessary optimization of the localized basis set by a simplex method, the results obtained by the two approaches have the same quality but the localized basis set allows a decrease of computer time and memory respectively by a factor of 8 and 2, respectively. An order-N algorithm is then applied. The energy and geometry are again quite similar. This method opens the way to DFT studies on more complex structures." @default.
- W2024232811 created "2016-06-24" @default.
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- W2024232811 date "2003-08-29" @default.
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- W2024232811 title "Comparison between plane-wave and linear-scaling localized basis sets for structural calculations of microporous molecular sieves" @default.
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- W2024232811 doi "https://doi.org/10.1103/physrevb.68.075118" @default.
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