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Showing 1 to 3 of 3 for “"delocalization error"”.
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Wannier Functions and Their Role in Improving Density Functional Approximations
… band gaps. These deficiencies can be traced to delocalization error in density functional approximations. In finite systems, delocalization error can be attributed to the incorrect treatment of fractional electron charge whereby the total energy deviates from the correct behavior of linear …
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Towards Systematic Improvement of Density Functional Approximations
… good accuracy for small systems. However, the error grows with system size. One of the dominant errors intrinsic in the mainstream density functional approximations is the delocalization error, which arises because of the violation of Perdew-Parr-Levy-Balduz (PPLB) linearity condition. The PPLB …
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Theoretical and Computational Aspects of the Optimized Effective Potential Approach within Density Functional Theory
… potential on the total number of electrons. This error is examined and shown to be rather small and rapidly approaches a limiting linear behavior. A size-extensive reference potential with the correct asymptotic behavior is suggested and examined.</p><p>We also consider a formal aspect of the …