Related papers: Photoemission spectral functions from the three-bo…
We present the multi-channel Dyson equation that combines two or more many-body Green's functions to describe the electronic structure of materials. In this work we use it to model photoemission spectra by coupling the one-body Green's…
The experimental valence band photoemission spectrum of semiconductors exhibits multiple satellites that cannot be described by the GW approximation for the self-energy in the framework of many-body perturbation theory. Taking silicon as a…
We present the screened multichannel Dyson equation for the simulation of both direct and inverse photoemission spectra from first principles. The screened multichannel Dyson equation improves upon the standard multichannel Dyson equation…
Several photoemission spectroscopies and, in particular, Auger spectroscopy, involve double-ionization processes. For the numerical simulation of these spectroscopies it is convenient to use the particle-particle channel of the two-body…
We calculate the photoemission spectra of suspended and epitaxial doped graphene using an ab initio cumulant expansion of the Green's function based on the GW self-energy. Our results are compared to experiment and to standard GW…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
Measurable spectra are theoretically very often derived from complicated many-body Green's functions. In this way, one calculates much more information than actually needed. Here we present an in principle exact approach to construct…
We present a method for the calculation of photoemission spectra in terms of reduced density matrices. We start from the spectral representation of the one-body Green's function G, whose imaginary part is related to photoemission spectra,…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…
The one-step model of valence-band photoemission and inverse photoemission from single-crystal surfaces is reformulated for generalized (non-local, complex and energy-dependent) potentials. Thereby, it becomes possible to account for…
We extend the concept of the multichannel Dyson equation that we have recently derived to model photoemission spectra by coupling the one- and the three-body Green's functions, to higher-order Green's functions and to other spectroscopies.…
Several widely used methods for the calculation of band structures and photo emission spectra, such as the GW approximation, rely on Many-Body Perturbation Theory. They can be obtained by iterating a set of functional differential equations…
In a recent letter [Phys. Rev. Lett. 131, 216401] we presented the multichannel Dyson equation (MCDE) in which two or more many-body Green's functions are coupled. In this work we will give further details of the MCDE approach. In…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
The method is an extension to negative energies of a spectral integral equation method to solve the Schroedinger equation, developed previously for scattering applications. One important innovation is a re-scaling procedure in order to…
We present a conceptually simple and technically straightforward method for calculating photoelectron wavefunctions that is easily integrable with standard wavefunction-based density-functional-theory packages. Our method is based on the…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
We perform three-photon photoassociation to obtain high resolution spectra of $^{87}$Rb trilobite dimers for the principal quantum numbers $n = 22,24,25,26$, and $27$. The large binding energy of the molecules in combination with a relative…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…