JDFTx. U[5] is available for treating localized electrons. Pair potential dispersion corrections [Dispersion-Grimme] are available for including...

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Jdftx.org popular pages

  • JDFTx: Separated bands

      This tutorial will introduce the calculation of maximally-localized Wannier functions (MLWFs) for a set of bands that are separated in energies from other bands. This is applicable for the occupied ...

  • JDFTx: Main Page

    U[5] is available for treating localized electrons. Pair potential dispersion corrections [Dispersion-Grimme] are available for including van der Waals interactions. JDFTx supports several formats of...

  • JDFTx: Lattice optimization

    JDFTx  1.4.2 Lattice optimization The previous tutorials have calculated properties of silicon at fixed geometry, which in the case of a crystal includes the ionic positions as well as the lat...

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