Related papers: Numerical integration for ab initio many-electron …
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…
In the calculation of cross sections for infrared-safe observables in high energy collisions at next-to-leading order, one approach is to perform all of the integrations, including the virtual loop integration numerically. One would use a…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
A high-precision numerical calculation is reported for the self-energy correction to the hyperfine splitting and to the bound-electron g factor in hydrogenlike ions with low nuclear charge numbers. The binding nuclear Coulomb field is…
We present a new method to calculate directly the one-particle self-energy of an impurity Anderson model with Wilson's numerical Renormalization Group method by writing this quantity as the ratio of two correlation functions. This way of…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We present an original strategy for the calculation of direct and inverse photo-emission spectra from first principles. The main goal is to go beyond the standard Green's function approaches, such as the $GW$ method, in order to find a good…
From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order…
Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
Quantum embedding is an appealing route to fragment a large interacting quantum system into several smaller auxiliary `cluster' problems to exploit the locality of the correlated physics. In this work we critically review approaches to…
We reconsider the two-loop electron self-energy in quantum electrodynamics. We present a modern calculation, where all relevant two-loop integrals are expressed in terms of iterated integrals of modular forms. As boundary points of the…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
Using non-equilibrium renormalized perturbation theory to second order in the renormalized Coulomb repulsion, we calculate the lesser $\Sigma^<$ and and greater $\Sigma^>$ self-energies of the impurity Anderson model, which describes the…
We present an efficient method for simulating Coulomb systems confined by metal electrodes. The approach relies on Green functions techniques to obtain the electrostatic potential for an infinite periodically replicated system. This avoids…
Including finite-temperature effects from the electronic degrees of freedom in electronic structure calculations of semiconductors and metals is desired; however, in practice it remains exceedingly difficult when using zero-temperature…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
Gibbs measures, such as Coulomb gases, are popular in modelling systems of interacting particles. Recently, we proposed to use Gibbs measures as randomized numerical integration algorithms with respect to a target measure $\pi$ on $\mathbb…