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Showing 2011 · cond-mat.str-elShow all
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cond-mat.str-el2011★ 28 cited
Linear-scaling DFT+U with full local orbital optimization
David D. O'Regan, Nicholas D. M. Hine, Mike C. Payne +1
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces sca…
cond-mat.str-el2011★ 63 cited
Subspace representations in ab initio methods for strongly correlated systems
David D. O'Regan, Mike C. Payne, Arash A. Mostofi
We present a generalized definition of subspace occupancy matrices in ab initio methods for strongly correlated materials, such as DFT+U and DFT+DMFT, which is appropriate to the c…