Related papers: Ground State Properties of Simple Elements from GW…
We have performed a comprehensive study of the singlet ground state of two electrons on the surface of a sphere of radius $R$. We have used electronic structure models ranging from restricted and unrestricted Hartree-Fock theory to…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
We present a large deviation analysis of a recently proposed probabilistic approach to the study of the ground-state properties of lattice quantum systems. The ground-state energy, as well as the correlation functions in the ground state,…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent…
The ground state single particle Green's function describing hole propagation is calculated exactly for the $1/r^2$ quantum many body system at integer coupling. The result is in agreement with a recent conjecture of Haldane.
The decay properties of the one-particle Green function in real space and imaginary time are systematically studied for solids. I present an analytic solution for the homogeneous electron gas at finite and at zero temperature as well as…
We derive a lower bound on the ground state energy of the Hubbard model for given value of the total spin. In combination with the upper bound derived previously by Giuliani, our result proves that in the low density limit, the leading…
We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…
By recasting the non-linear frequency-dependent $GW$ quasiparticle equation into a linear eigenvalue problem, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the…
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…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
In this chapter, we demonstrate a general formulation of the Finite Element Method allowing to calculate the diffraction efficiencies from the electromagnetic field diffracted by arbitrarily shaped gratings embedded in a multilayered stack…
We report on a remarkable spectral phenomenon in a generic type of quantum lattice gas model. As the interaction strength increases, eigenstates spontaneously reorganize and lead to plateaus of the interaction energy, with gaps opening akin…
A computationally efficient Green's function approach is developed to evaluate the optical properties of nanostructures using a GW formalism applied on top of a tight-binding and mean-field Hubbard model. The use of the GW approximation…
We present a new method for calculating ground state properties of quantum dots in high magnetic fields. It takes into account the equilibrium positions of electrons in a Wigner cluster to minimize the interaction energy in the high field…
Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…