Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 2 of 2 for “"localized orbital scaling correction"”.
-
Wannier Functions and Their Role in Improving Density Functional Approximations
… between integer points. For bulk systems the delocalized nature of the orbitals results in a linear total energy at fractional charges, but the slope is incorrect due to delocalization error. Multiple methods have been proposed to fix this deficiency and produce the correct linearity condition …
-
Towards Systematic Improvement of Density Functional Approximations
… local, size-consistent way, we develop the local scaling correction (LSC) and its updated version, the localized orbital scaling correction (LOSC), which largely improve upon the mainstream density functional approximations across system sizes. With the LOSC, we open a door towards a systematic …