358 citations · 826 across the 7 of their papers we have counts for
3 papers · 1 filter
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…