Related papers: Electron correlation effects in diamond: a wave-fu…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
The proximity effect refers to the phenomenon whereby superconducting properties are induced in a normal conductor that is in contact with an intrinsically superconducting material. In particular, the combination of nano-structured…
We investigate the behavior of disordered interacting electrons in the insulating regime. Our study is based on the quantum Coulomb glass model which is obtained from the classical Coulomb glass by adding hopping matrix elements between…
We report detailed results on ionization in metallic quantum--dot (QD) nanorings described by the extended Hubbard model at half filling obtained by exact numerical diagonalization. In spite of very strong electron correlations, the…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the…
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…
Quasicrystals can be considered, from the point of view of their electronic properties, as being intermediate between metals and insulators. For example, experiments show that quasicrystalline alloys such as AlCuFe or AlPdMn have…
Understanding the profile of a qubit's wavefunction is key to its quantum applications. Unlike conducting systems, where a scanning tunneling microscope can be used to probe the electron distribution, there is no direct method for…
It can be argued that electron correlation, as a concept, deserves the same prominence in general chemistry as molecular orbital theory. We show how it acts as Nature's "chemical glue" at both the molecular and supramolecular levels.…
In the present study, we propose a unique scheme to generate and control multiple flat bands in a decorated diamond chain by using a strain-induced proximity effect between the diagonal sites of each diamond plaquette. This is in complete…
Flat-band models have been of particular interest from both fundamental aspects and realization in materials. Beyond the canonical examples such as Lieb lattices and line graphs, a variety of tight-binding models are found to possess flat…
The electron-hole states of semiconductor quantum dots are investigated within the framework of empirical tight-binding descriptions for Si, as an example of an indirect gap material, and InAs and CdSe as examples of typical III-V and II-VI…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
Diamond has superlative material properties for a broad range of quantum and electronic technologies. However, heteroepitaxial growth of single crystal diamond remains limited, impeding integration and evolution of diamond-based…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both…
We show that in quantum dots the physical quantities probed by local tunneling spectroscopies, namely the quasi-particle wavefunctions of interacting electrons, can considerably deviate from their single-particle counterparts as an effect…
We investigate the difference between the coupling of a bare carrier to phonons versus the coupling of a correlations-dressed quasiparticle to phonons, and show that latter may be weak even if the former is strong. Specifically, we analyze…
Motivated by recent experiments on correlated van der Waals materials, including twisted and rhombohedral graphene and twisted WSe$_2$, we perform an analytical and numerical study of the effects of strong on-site and short-range…