相关论文: Quasiparticle Electronic structure of Copper in th…
Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density functional theory. However, standard exchange-correlation…
We report calculations of the electronic structure of CaB$_6$ using the weighted density approximation (WDA) to density functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local density…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
The eigenstates of interacting electrons in the fractional quantum Hall phase typically form fairly well defined bands in the energy space. We show that the composite fermion theory gives insight into the origin of these bands and provides…
Quasiparticle interference (QPI) provides a wealth of information relating to the electronic structure of a material. However, it is often assumed that this information is constrained to two-dimensional electronic states. Here, we show that…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…
One approximation is made to describe a M+1 electron many-body wavefunction by a M electron many-body wavefunction and a single electron wavefunction. Under this approximation, we have derived the Coulomb energy which relates the exciton…
We calculate the self-energy of one-dimensional electron band with the three-dimensional long range Coulomb interaction within the random phase approximation, paying particular attention to the contribution coming from the electron…
The present study has been carried out to understand the effect of electronic correlations on the recently found fermions in CoSi. For which the spectral functions of bulk and (001) surface of CoSi have been investigated by using DFT+DMFT…
Quasiparticle interference (QPI) of the electronic states has been widely applied in scanning tunneling microscopy (STM) to analyze the electronic band structure of materials. Single-defect induced QPI reveals defect-dependent interaction…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
We present a combined theoretical and experimental study of the electronic structure of stoichiometric Bi$_4$Te$_3$, a natural superlattice of alternating Bi$_2$Te$_3$ quintuple layers and Bi bilayers. In contrast to the related…
The spectral weight ${\rm A({\bf p},\omega)}$ of the two dimensional ${\rm t-J}$ and Hubbard models has been calculated using exact diagonalization and quantum Monte Carlo techniques, at several densities ${\rm 1.0 \leq \langle n \rangle…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…