FIG 1 - uploaded by Asako Terasawa
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A schematic of infinitesimal spin rotations in Liechtenstein method.
Source publication
For accurate first-principles computations of exchange coupling constants $J_{ij}$ by the Liechtenstein method with localized basis sets, we developed a scheme using the single-site orthogonalization (SO). In contrast to the non-orthogonal (NO) scheme, where the basis set is used to compute $J_{ij}$ without modification, and the L\"owdin orthogonal...
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