358 citations · 727 across the 13 of their papers we have counts for
14 papers
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…
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…
A Particle-Particle, Particle-Density (P3D) algorithm for the calculation of electrostatic interactions of particles with slab-like geometry
S. Alireza Ghasemi, Alexey Neelov, Stefan Goedecker
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic i…