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Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
We develop a concise self-consistent perturbation expansion for superconductivity where all the pair processes are naturally incorporated without drawing "anomalous" Feynman diagrams. This simplification results from introducing an…
The iron-based superconductors allow for a zoo of possible order parameters due to their orbital degrees of freedom. These order parameters are often written in an orbital basis, as this allows to distinguish their different symmetry.…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
One of the most debated issues related to high-$T_c$ superconductivity is the symmetry of the Cooper pair or the gap function. In this report, we present numerical results regarding the gap function in strongly correlated electron systems…
Excitonic contributions to absorption and photocurrent generation in semiconductor nanostructures are described theoretically and simulated numerically using steady-state non-equilibrium Green's function theory. In a first approach, the…
The effects of a propagating sinusoidal out-of-plane flexural deformation in the electronic properties of a tense membrane of graphene are considered within a non-perturbative approach, leading to an electron-ripple coupling. The…
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,…
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…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
We derive sum rules for the phonon self-energy and the electron-phonon contribution to the electron self-energy of the Holstein-Hubbard model in the limit of large Coulomb interaction U. Their relevance for finite U is investigated using…
The quantitative information on the spectral gaps for the linearized Boltzmann operator is of primary importance on justifying the Boltzmann model and study of relaxation to equilibrium. This work, for the first time, provides numerical…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
Dendrites have voltage-gated ion channels which aid in production of action potentials. Thus dendrites are not just passive conductors of information, but actively act on the incoming input. Here we assume Hodgkin-Huxley formulations of…
The calculation of the equilibrium optical properties of bulk silicon by using the Bethe--Salpeter equation solved in the Kohn--Sham basis represents a cornerstone in the development of an ab--initio approach to the optical and electronic…
We show that the Migdal theorem is obviously violated in the high Tc cuprates and the vertex correction should be included, in particular, in the gap equation, in order to be consistent with the anomalously strong inelastic scattering in…
A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band…
In recent years, charge-channel orders in strongly correlated metals have attracted great attention. Famous examples are the electronic nematic orders in cuprates and iron-based superconductors, and Star-of-David order in kagome metals.…
In this paper, we develop new theory connected with resonant vector bundles that will allow for the use of validated numerics to rigorously determine the stability of pulse solutions in the context of the Swift-Hohenberg equation. For many…