358 citations · 826 across the 7 of their papers we have counts for
7 papers
Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Alexander Willand, Yaroslav O. Kvashnin, Luigi Genovese +5
By adding a non-linear core correction to the well established Dual Space Gaussian type pseudopotentials for the chemical elements up to the third period, we construct improved pse…
Low-Energy Polymeric Phases of Alanates
Tran Doan Huan, Maximilian Amsler, Miguel A. L. Marques +3
Low-energy structures of alanates are currently known to be described by patterns of isolated, nearly ideal tetrahedral [AlH] anions and metal cations. We discover that the nov…
Low-energy structures of zinc borohydride Zn(BH)
Tran Doan Huan, Maximilian Amsler, Vu Ngoc Tuoc +2
We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the hydrogen storage purpose. In addition to the previously prop…
The energy landscape of fullerene materials: a comparison between boron, boron-nitride and carbon
Sandip De, Alexander Willand, Maximilian Amsler +3
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isola…
The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters
Sandip De, S. Alireza Ghasemi, Alexander Willand +3
We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the…
Structural Metastability of Endohedral Silicon Fullerenes
Alex Willand, Matthias Gramzow, S. Alireza Ghasemi +4
Endohedrally doped Si20 fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geo…