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

• ; density functional theory; G0W0 approximation; ionization potentials; magic clusters; Introduction Calcium metal has a closed shell structure and belongs to the group IIA alkaline-earth metals [1]. It has been widely used in carbon-chemical engineering (coating fullerene in hydrogen storage), optics, and

• small Ca clusters of up to 20 atoms, the structure, energies, and electronic structure were studied within the all-electron DFT approach. Our work aims to present the intricate characteristics of small Ca clusters by employing the DFT and state-of-the-art G0W0 approximation, which was recently used to

Many-body effects in semiconducting single-wall silicon nanotubes

• Wei Wei and
• Timo Jacob

Beilstein J. Nanotechnol. 2014, 5, 19–25, doi:10.3762/bjnano.5.2

• approximation, leading to Σ = iG0W0. Though a fully self-consistent GW calculation often improves the accuracy, in some cases it can even overestimate the band gap. As the G0W0 approximation gives a band gap for bulk Si in excellent agreement with experiment, no self-consistent GW-treatment was necessary in the

• (within the GW approximation for the electron self-energy operator Σ) are obtained by solving the Dyson equation [48]: with the non-interacting Green’s function and fnk being the occupation factor and εnk the Kohn−Sham energies. The Dyson equation is solved non-self-consistently, i.e., within the G0W0