Related papers: Band structures in coupled-cluster singles-and-dou…
A novel implementation of the coupled-cluster singles and doubles (CCSD) approach is presented that is specifically tailored for the treatment of large, symmetric systems. It fully exploits Abelian point-group symmetry and the use of the…
A low-profile, modified Complementary Frequency Selective Surface (CFSS) with dual band-pass characteristic is presented. This technique adds independent control of the operation bands, which was a limitation from previous FSSs design based…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…
The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…
The electronic band structure of cubic HfO2 is calculated using an it ab initio all-electron self--consistent linear augmented plane-wave method, within the framework of the local-density approximation and taking into account…
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…
We investigate the spectral function of Bloch states in an one-dimensional tight-binding non-interacting chain with two different models of static correlated disorder, at zero temperature. We report numerical calculations of the…
It is shown that, an entire class of off-diagonally disordered linear lattices composed of two basic building blocks and described within a tight binding model can be tailored to generate absolutely continuous energy bands. It can be…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We present new, ab initio calculations of the electronic structure of one-dimensional infinite chains and three-dimensional condensed matter in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for observed magnetic…
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic…
We present a numerical scheme for the Hubbard model that throws light on the rather esoteric nature of the Upper and Lower Hubbard bands that have been invoked often in literature. We present a self consistent solution of the ladder diagram…
We have calculated band-edge energies for most combinations of zincblende AlN, GaN, InN, GaP, GaAs, InP, InAs, GaSb and InSb in which one material is strained to the other. Calculations were done for three different geometries, quantum…
We investigate the full-counting statistics (FCS) of energy flow carried by electrons in the transient regime. Based on two measurement scheme we formulate a non-equilibrium Keldysh Green's function theory to compute the generating function…
A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…
The analytical treatment of the Greens function in the convergent close-coupling method [Bray et al. Comp. Phys. Comm. 203 147 (2016)] has been extended to charged targets. Furthermore, we show that this approach allows for calculation of…
The measurement of quasiparticle scattering patterns on material surfaces using scanning tunneling microscopy (STM) is now an established technique for accessing the momentum-resolved electronic band structure of solids. However, since…
We find theoretically energy spectrum of a graphene monolayer in a strong constant electric field using a tight-binding model. Within a single band, we find quantized equidistant energy levels (Wannier-Stark ladder), separated by the Bloch…
Despite its reasonable accuracy for ground-state properties of semiconductors and insulators, second-order Moller-Plesset perturbation theory (MP2) significantly underestimates band gaps. Here, we evaluate the band gap predictions of…
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density…