Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set
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DOI: 10.7566/jpsj.88.114706
Abstract: For large-scale computation of the exchange coupling constants $J_{ij}$, we reconstruct the Liechtenstein formula for localized orbital representation and simplify the energy integrations by adopting the finite pole approximation of the Fermi function proposed by… read more here.
Keywords: exchange; coupling constants; efficient algorithm; algorithm based ... See more keywords