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- W3134087427 abstract "We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi–Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with the local spin-density approximation, Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA), and strongly constrained and appropriately normed (SCAN) meta-GGA to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water–hydroxide, water–halide, and non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water–ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher-level calculations. The non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤50 meV/H2O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement." @default.
- W3134087427 created "2021-03-15" @default.
- W3134087427 creator A5013780927 @default.
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- W3134087427 date "2021-03-02" @default.
- W3134087427 modified "2023-10-05" @default.
- W3134087427 title "Self-interaction correction in water–ion clusters" @default.
- W3134087427 cites W1565995832 @default.
- W3134087427 cites W1576668315 @default.
- W3134087427 cites W1958729574 @default.
- W3134087427 cites W1967004116 @default.
- W3134087427 cites W1967840024 @default.
- W3134087427 cites W1981368803 @default.
- W3134087427 cites W1985248660 @default.
- W3134087427 cites W1986246563 @default.
- W3134087427 cites W1986556247 @default.
- W3134087427 cites W1995624711 @default.
- W3134087427 cites W1998970054 @default.
- W3134087427 cites W2000193505 @default.
- W3134087427 cites W2003251109 @default.
- W3134087427 cites W2005069114 @default.
- W3134087427 cites W2005136695 @default.
- W3134087427 cites W2007647198 @default.
- W3134087427 cites W2008454541 @default.
- W3134087427 cites W2010790627 @default.
- W3134087427 cites W2015313768 @default.
- W3134087427 cites W2019109263 @default.
- W3134087427 cites W2023271753 @default.
- W3134087427 cites W2023390323 @default.
- W3134087427 cites W2024487566 @default.
- W3134087427 cites W2024599984 @default.
- W3134087427 cites W2024611671 @default.
- W3134087427 cites W2032642369 @default.
- W3134087427 cites W2033425084 @default.
- W3134087427 cites W2038210983 @default.
- W3134087427 cites W2038227806 @default.
- W3134087427 cites W2040262901 @default.
- W3134087427 cites W2040302858 @default.
- W3134087427 cites W2049079467 @default.
- W3134087427 cites W2052269441 @default.
- W3134087427 cites W2052637367 @default.
- W3134087427 cites W2054765464 @default.
- W3134087427 cites W2059838064 @default.
- W3134087427 cites W2062218516 @default.
- W3134087427 cites W2064050594 @default.
- W3134087427 cites W2078409719 @default.
- W3134087427 cites W2083189156 @default.
- W3134087427 cites W2086957099 @default.
- W3134087427 cites W2103111465 @default.
- W3134087427 cites W2105564187 @default.
- W3134087427 cites W2127883090 @default.
- W3134087427 cites W2158393027 @default.
- W3134087427 cites W2207430170 @default.
- W3134087427 cites W2230728100 @default.
- W3134087427 cites W2332061961 @default.
- W3134087427 cites W2343397202 @default.
- W3134087427 cites W2346666467 @default.
- W3134087427 cites W2435408353 @default.
- W3134087427 cites W2438541361 @default.
- W3134087427 cites W2556594845 @default.
- W3134087427 cites W2604500710 @default.
- W3134087427 cites W2616961377 @default.
- W3134087427 cites W2619609791 @default.
- W3134087427 cites W2760917849 @default.
- W3134087427 cites W2765267423 @default.
- W3134087427 cites W2765938794 @default.
- W3134087427 cites W2766033847 @default.
- W3134087427 cites W2790446825 @default.
- W3134087427 cites W2895811740 @default.
- W3134087427 cites W2899644561 @default.
- W3134087427 cites W2914138531 @default.
- W3134087427 cites W2919430306 @default.
- W3134087427 cites W2924521319 @default.
- W3134087427 cites W2954023397 @default.
- W3134087427 cites W2954731503 @default.
- W3134087427 cites W2959171014 @default.
- W3134087427 cites W2963657244 @default.
- W3134087427 cites W2972540784 @default.
- W3134087427 cites W2981022192 @default.
- W3134087427 cites W2983220180 @default.
- W3134087427 cites W2984527960 @default.
- W3134087427 cites W2992537980 @default.
- W3134087427 cites W3022617020 @default.
- W3134087427 cites W3083687614 @default.
- W3134087427 cites W3094192731 @default.
- W3134087427 cites W3098503280 @default.
- W3134087427 cites W3098985721 @default.
- W3134087427 cites W3099139174 @default.
- W3134087427 cites W3101950509 @default.
- W3134087427 cites W3102879334 @default.
- W3134087427 cites W3102918086 @default.
- W3134087427 cites W3104092297 @default.
- W3134087427 cites W3104742625 @default.
- W3134087427 cites W3105308728 @default.
- W3134087427 cites W3105887256 @default.