Linear-scaling DFT+U with full local orbital optimization

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    DENSITY-FUNCTIONAL THEORY;    NONORTHOGONAL BASIS;    LDA+U METHOD;    AB-INITIO;    NIO;    SPECTRA;    MATRIX;    SIMULATIONS;    INSULATORS;   

DOI  :  10.1103/PhysRevB.85.085107

来源: SCIE

【 摘 要 】

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 scales linearly with system size. We employ a formulation of the Hubbard model using nonorthogonal projector functions to define the localized subspaces, and we apply it to a local orbital DFT method including in situ orbital optimization. The resulting approach thus combines linear-scaling and systematic variational convergence. We demonstrate the scaling of the method by applying it to nickel-oxide nanoclusters with sizes exceeding 7000 atoms.

【 授权许可】

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