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  • V: - Lda - Lsda - Gga - LDA (GGA) +U: Solve KS Equations

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    Hongxin Yang
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    DFT

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    4 views1 page

    V: - Lda - Lsda - Gga - LDA (GGA) +U: Solve KS Equations

    Uploaded by

    Hongxin Yang

    Copyright:

    Attribution Non-Commercial (BY-NC)
    Download as PPT, PDF, TXT or read online from Scribd
    Flag for inappropriate content
    of 1

    VXC:

    • LDA
    • LSDA
    • GGA
    • LDA(GGA)+U
    • Ground state
    Systems:
    Total energy
    • Solids Solve KS equations • Interlayer Exchange Coupling
    Charge density
    • Surfaces • Magnetic Anisotropy
    Spin density
    • Interfaces • Decay rate
    • Molecules Moment
    • Spin-polarization
    • Clusters Band structure
    • Molecular functionalization

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