358 citations · 727 across the 13 of their papers we have counts for
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Structural fuzziness of large gold clusters
Kuo Bao, Stefan Goedecker, Kenji Koga +2
The energetic ground state of gold clusters with up to 314 atoms consists of rather complicated geometries that have only a weak resemblance to the perfect icosahedra, decahedra an…
Direct minimization for calculating invariant subspaces in density functional computations of the electronic structure
Reinhold Schneider, Thorsten Rohwedder, Alexej Neelov +1
We analyse three related preconditioned steepest descent algorithms, which are partially popular in Hartree-Fock and Kohn-Sham theory as well as invariant subspace computations, fr…
Daubechies wavelets as a basis set for density functional pseudopotential calculations
Luigi Genovese, Alexey Neelov, Stefan Goedecker +8
Daubechies wavelets are a powerful systematic basis set for electronic structure calculations because they are orthogonal and localized both in real and Fourier space. We describe…