LIBROS DEL AUTOR: laura ratcliff

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  • Optical Absorption Spectra Calculated Using Linear-Scaling Density-Functional Theory
    Laura Ratcliff
    The development of linear-scaling density functional theory (LS-DFT) has made ab initio calculations on systems containing thousands of atoms possible. These systems range from nanostructures to biomolecules. These methods rely on the use of localized basis sets, which are optimised for the representation of occupied Kohn-Sham states but do not guarantee an accurate representat...
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