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- W1559926291 abstract "We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively. The new method is essentially equivalent to the previous version for what concern the electronic properties, but it can be exploited to calculate total-energy derived properties as well, such as forces and structural optimization. We apply the method to a variety of test cases including both non-magnetic and magnetic correlated oxides and molecules, showing a generally good accuracy in the description of both structural and electronic properties." @default.
- W1559926291 created "2016-06-24" @default.
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- W1559926291 date "2011-11-28" @default.
- W1559926291 modified "2023-10-01" @default.
- W1559926291 title "Variational pseudo-self-interaction-corrected density functional approach to the<i>ab initio</i>description of correlated solids and molecules" @default.
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- W1559926291 doi "https://doi.org/10.1103/physrevb.84.195127" @default.
- W1559926291 hasPublicationYear "2011" @default.
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