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Retrieved from " https: Refocusing fisheries management in Africa. The choice of systems to which we apply U was largely determined by our experience and by systematic benchmarking.


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Also, the U values depend on the pseudopotential used. Developing institutional and human capacity for fisheries research and management, including the promotion of gender equality and effective participation of women in all programme activities. Privacy policy About Wiki Disclaimers. The choice of systems to which we apply U was largely determined by our experience and by systematic benchmarking. Extensive discussion of this issue can be found in the following works. The Ni U calibration was performed using a ternary oxide formation energy.

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GGA+U calculations - Wiki

A least squares method of obtaining the correct U value was used, as follows:. Extensive discussion of this issue can be found in the following works. The choice of systems to which we apply U was largely determined by our experience and by systematic benchmarking. This page was last modified on 13 September , at Privacy policy About Wiki Disclaimers. It is very likely that we will expand calibration of U values to more chemical systems in the future. At the present moment, U values have been calibrated for transition metal oxide systems only. Also, the U values depend on the pseudopotential used. In the Materials Project, we have calibrated U values for many transition metals of interest using the approach outlined in Wang et al. Binary formation energies are not readily available for the Ni. This error arises from the self-interaction error in LDA and GGA, which is not canceled out in redox reactions where an electron is transferred between significantly different environments, such as between a metal and a transition metal or between a transition metal and oxygen. The Ni U calibration was performed using a ternary oxide formation energy.{/PARAGRAPH} {PARAGRAPH}It is well-known that first principles calculations within the local density approximation LDA or generalized gradient approximation GGA lead to considerable error in calculated redox reaction energies of many transition metal compounds. Mn 2 O 3 was explicitly excluded from calibration set due to the large number of atoms in its unit cell. The U values are calibrated for phase stability analyses, and should be used with care if applied to obtain other properties such as band structures. A discussion of the pseudopotentials used in the Materials Project can be found here. Views Read View source View history. Retrieved from " https: Navigation menu Personal tools Log in. The U values were obtained by fitting to experimental binary formation enthalpies as described in Wang et al. The full list of U values used is described in the table below.
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