Related papers: Excitonic effects in solids described by time-depe…
Excitonic effects due to the correlation of electrons and holes in excited states of matter dominate the optical spectra of many interesting materials. They are usually studied in the long-wavelength limit. Here we investigate excitons at…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
Experiments determining the lifetime of excited electrons in crystalline copper reveal states which cannot be interpreted as Bloch states [S. Ogawa {\it et al.}, Phys. Rev. B {\bf 55}, 10869 (1997)]. In this article we propose a model which…
We explore the spontaneous formation of an excitonic insulator state at the semimetal-semiconductor transition of mixed-valence materials in the framework of the spinless Falicov-Kimball model with direct $f$-$f$ electron hopping. Adapting…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We review the effects of Coulomb correlation on the linear and non-linear optical properties of semiconductor quantum wires, with emphasis on recent results for the bound excitonic states. Our theoretical approach is based on generalized…
We study the linear optical absorption of bulk semiconductors in the presence of a homogeneous constant (dc) electric field with an approach suitable for including excitonic effects while working with many-band models. The absorption…
We re-examine the three-dimensional spinless Falicov-Kimball model with dispersive $f$ electrons at half-filling, addressing the dispute about the formation of an excitonic condensate, which is closely related to the problem of electronic…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
We study the excitonic phase transition in a system of the conduction band electrons and valence band holes described by the three-dimensional (3D) extended Falicov-Kimball (EFKM) model with the tunable Coulomb interaction $U$ between both…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
Silver chloride is a material that has been investigated and used for many decades. Of particular interest are its optical properties, but only few fundamental theoretical studies exist. We present first-principles results for the optical…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
Long-range Coulomb forces give rise to correlated insulating states when charge particles populate a moir\'{e} superlattice at certain fractional filling factors. Such behavior is characterized by a broken translation symmetry wherein…
We study the spontaneous symmetry breaking of the excitonic insulator state induced by the Coulomb interaction $U$ in the two-dimensional extended Falicov-Kimball model. Using the variational cluster approximation (VCA) and Hartree-Fock…
In twisted bilayer semiconductors with arbitrary twisting angles, a chiral excitonic system can arise from the interlayer electron-hole Coulomb exchange interaction (F\"{o}rster coupling) that hybridizes the anisotropic intralayer excitons…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
In spin-density-functional theory for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well explored; in…