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Keyword: plane-wave basis ×Clear all

2 claims from 1 paper

1. Physics and Astronomy › Advanced Chemical Physics Studies

   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

   Kresse and Furthmüller · Physical review. B, Condensed matter · 1996

   The paper presents efficient iterative methods for plane-wave, pseudopotential ground-state calculations of metals, implemented in the VASP code, with detailed analysis of how the cost scales with system size.

   Unchecked2 claims
   Show 2 claims

   1. UncheckedThe authors' method for electronic-structure calculations takes computing effort that grows with the square of the number of atoms, for systems of up to 1000 electrons.“Altogether an order ${\mathit{N}}_{\mathrm{atoms}}^{2}$ scaling is found for systems containing up to 1000 electrons.”
   2. UncheckedIf fewer k points are needed as systems grow, the paper says its method's overall computing cost could scale roughly in proportion to the number of atoms.“If we take into account that the number of k points can be decreased linearly with the system size, the overall scaling can approach ${\mathit{N}}_{\mathrm{atoms}}$.”