358 citations · 727 across the 13 of their papers we have counts for
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Density Functional Theory calculation on many-cores hybrid CPU-GPU architectures
Luigi Genovese, Matthieu Ospici, Thierry Deutsch +3
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basi…
Structural stability of the fullerene against defect formation
Kuo Bao, Stefan Goedecker, Luigi Genovese +3
Using a systematic search algorithm we identify several types of point defects in the boron fullerene with 80 atoms. All these point defect leave the cage structure intact. In addi…
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…
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…
Efficient solution of Poisson's equation with free boundary conditions
Luigi Genovese, Thierry Deutsch, Alexey Neelov +2
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a Fast Fourier metho…