Ditemukan 1 dokumen yang sesuai dengan query
O’Regan, David D.
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The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. The use of nonorthogonal functions in the context of electronic structure calculations is ...
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Berlin : Springer, 2012
e20425283
eBooks Universitas Indonesia Library
