Related papers: Band structures in coupled-cluster singles-and-dou…
For the newly discovered ironbased superconductors we propose a one band model for conduction band with first and secondnearestneighbor electron hoppings with two types of d wave and three types of s wave pairing symmetries for the…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
An efficient physically motivated computational approach to multiband superconductivity is introduced and applied to the study of the gap symmetry in a heavy-fermion, UPd$_2$Al$_3$. Using realistic pairing potentials and accurate energy…
The Fibonacci chain, i.e., a tight-binding model where couplings and/or on-site potentials can take only two different values distributed according to the Fibonacci word, is a classical example of a one-dimensional quasicrystal. With its…
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…
Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…
We present the first reliable calculation of the collective mode structure of a strongly coupled electronic bilayer. The calculation is based on a classical model through the $3^{rd}$ frequency-moment-sum-rule preserving Quasi Localized…
We study the electronic structure of graphene with a single substitutional vacancy using a combination of the density-functional, tight-binding, and impurity Green's function approaches. Density functional studies are performed with the…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
We present a comparative full-potential study of generalized Kohn-Sham schemes (gKS) with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare $G_0W_0$ quasiparticle band…
Reconstructing a density of states or similar distribution from moments or continued fractions is an important problem in calculating the electronic and vibrational structure of defective or non-crystalline solids. For single bands a…
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook definition. We demonstrate that the CC energies can be…
We generate the perturbative expansion of the single-particle Green's function and related self-energy for a half-filled single-band Hubbard model on a square lattice. We invoke algorithmic Matsubara integration to evaluate single-particle…
Spectral clustering is a powerful technique for clustering high-dimensional data, utilizing graph-based representations to detect complex, non-linear structures and non-convex clusters. The construction of a similarity graph is essential…
In this work we propose a novel composite method for accurate calculation of the energies of many-electron atoms. The dominant contribution to the energy (pair energies) are calculated by using explicitly correlated factorisable coupled…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
The electronic band structure of CaSnN$_2$ in the wurtzite-based $Pna2_1$ structure is calculated using the Quasiparticle Self-consistent (QS)GW$^{BSE}$ method, including ladder diagrams in the screened Coulomb interaction W$^{BSE}$ and is…
The singular value decomposition technique is used to reconstruct the electronic spectral weight function for a half-filled Hubbard model with on-site repulsion $U=4t$ from Quantum Monte Carlo data. A two-band structure for the…
The nature of electronic eigenstates and quantum transport in a comb-shaped Fibonacci nanostructure model is investigated within a tight-binding framework. Periodic linear chains are side-attached to a Fibonacci chain, giving it the shape…