most citedSpin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes

27 citations · 39 across the 2 of their papers we have counts for

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cond-mat.mtrl-sci2006★ 12 cited

Linear scaling calculation of maximally-localized Wannier functions with atomic basis set

H. J. Xiang, Zhenyu Li, W. Z. Liang +3

We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried o…

cond-mat.mtrl-sci2005★ 27 cited

Spin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes

H. J. Xiang, W. Z. Liang, Jinlong Yang +2

We present an extension of density matrix based linear scaling electronic structure theory to incorporate spin degrees of freedom. When the spin multiplicity of the system can be p…