Related papers: Relativistic Self-Consistent $GW$: Exact Two-Compo…
In this work we give a review of the original formulation of the relativistic wave equation for particles with spin one-half. Traditionally \`a la Dirac, it's proposed that the ``square root'' of the Klein-Gordon (K-G) equation involves a 4…
We present a novel form of relativistic quantum mechanics and demonstrate how to solve it using a recently derived unitary perturbation theory, within partial wave analysis. The theory is tested on a relativistic problem, with two spinless,…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
We perform a calculation of the relativistic corrections to the electromagnetic elastic form factors of the nucleon obtained with various Constituent Quark Models. With respect to the non relativistic calculations a substantial improvement…
The reliable {\it ab-initio} description of strongly correlated materials is a long-sought capability in condensed matter physics. The $GW$+EDMFT method is a promising scheme, which provides a self-consistent description of correlations and…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
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…
A semi-relativistic density-functional theory that includes spin-orbit couplings and Zeeman fields on equal footing with the electromagnetic potentials, is an appealing framework to develop a unified first-principles computational approach…
Exact self-consistent particle-like solutions with spherical and/or cylindrical symmetry to the equations governing the interacting system of scalar, electromagnetic and gravitational fields have been obtained. As a particular case it is…
We present the self-consistent Pauli equation, a semi-relativistic model for charged spin-$1/2$-particles with self-interaction with the electromagnetic field. The Pauli equation arises as the $O(1/c)$ approximation of the relativistic…
We propose a novel approach to quasiparticle GW calculations which does not require the computation of unoccupied electronic states. In our approach the screened Coulomb interaction is evaluated by solving self-consistent linear-response…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We investigate the low density limit of the Homogeneous Electron system, often called the {\it Strictly Correlated} regime. We begin with a systematic presentation of the expansion around infinite $r_S$, based on the first quantized…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
We derive a general form of eigenvalue self-consistency for $GW_{0}$ in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label $\bar{\Delta}GW_{0}$. The method costs the same as a…
We solve the Dyson equation for atoms and diatomic molecules within the GW approximation, in order to elucidate the effects of self-consistency on the total energies and ionization potentials. We find GW to produce accurate energy…
We present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using the exact two-component (X2C) Hamiltonian,…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…