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

• technological advancements [2]. We used the DFT + GW scheme to investigate the electronic properties and structures of neutral Can (n = 2–20) clusters. From the DFT [17][18], one can obtain the accurate binding energies of the clusters, whereas the study of electronic properties from the GW approximation

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

• clusters, such as Zn2, the results significantly underestimate the experimentally measured IPs. State-of-the-art approaches, such as GW approximation, have been proven to provide accurate IPs and electron affinity (EA) values for various clusters [9][10][11][12]. Determining the ground states of clusters

Chains of carbon atoms: A vision or a new nanomaterial?

• Florian Banhart

Beilstein J. Nanotechnol. 2015, 6, 559–569, doi:10.3762/bjnano.6.58

• perturbation theory (MBPT) in the GW approximation including electron–electron interactions resulted in more accurate calculations. Without discussing the applicability and reliability of different computational techniques, a short overview of some predicted properties of carbon chains will be given in this

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

• ; excitons; GW approximation; many body effects; silicon; Introduction Silicon nanotubes [1][2][3][4][5] (SiNTs) have been demonstrated to be emerging materials with exclusive applications in micro- and nanoelectronics [6][7][8][9][10][11][12]. An extra advantage of SiNTs lies in the natural compatibility

• the purely electronic level. Fortunately it is possible to make quantitative predictions of the absorption spectra and the band structures of a wide class of systems by combining the GW approximation and the Bethe−Salpeter equation (BSE) [32][33][34][35][36][37], i.e., many-body Green’s function

• (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

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• -standing problem in the field of charge transport. Here we demonstrate excellent agreement with experiments for the transport properties of the gold/alkanediamine benchmark system when electron–electron interactions are described by the many-body GW approximation. The conductance follows an exponential

• contacts. The drawback of the approach is that it assumes a weak coupling between molecular orbitals and metal states and treats the image-plane position as a free parameter. The (self-consistent) GW approximation [23], which is rooted in many-body perturbation theory, was recently found to yield a

• considerable improvement over DFT for the conductance of gold/benzenediamine junctions [24]. Physically, the GW approximation corresponds to Hartree–Fock theory with the bare Coulomb interaction v = 1/|r − r′| replaced by a dynamically screened Coulomb interaction W(ω) = ε−1(ω)v. In contrast to standard DFT