Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• . Conclusion We presented a DFT and G0W0 combined approach to study the electronic and structural properties of neutral calcium clusters for a size range of n = 2–20. The initial geometries are obtained with the CALYPSO structure prediction algorithm, interfaced with the ABACUS code. The electronic properties

Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• ionization potential compared to other methods. Keywords: binding energies; CALYPSO structure prediction; DFT; G0W0 studies; zinc clusters; zinc isomers; Introduction Zinc is a group-IIB element that is frequently used as a galvanizing material and in storage media as an anode [1][2][3]. However, its