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Decoding Shake-up Satellites in XPS through Large-Scale ab initio Simulations: Spectral Signatures of Ring Fusion in Porphyrins
Jannis Kockläuner, Majid Shaker, Maximilian Muth +5
In X-ray photoelectron spectroscopy (XPS), shake-up satellites arise when core ionization is accompanied by simultaneous charge-neutral valence excitations. Although these satellit…
GW plus cumulant approach for predicting core-level shake-up satellites in large molecules
Jannis Kockläuner, Dorothea Golze
Recently, the approach has emerged as a valuable tool for computing deep core-level binding energies as measured in X-ray photoemission spectroscopy. However, fails to ac…
Solving multi-pole challenges in the GW100 benchmark enables precise low-scaling GW calculations
Mia Schambeck, Dorothea Golze, Jan Wilhelm
The approximation is a widely used method for computing electron addition and removal energies of molecules and solids. The computational effort of conventional algorithm…
Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
Francisco A. Delesma, Moritz Leucke, Dorothea Golze +1
Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computation…
Benchmark of Methods for Core-Level Binding Energies
Jiachen Li, Ye Jin, Patrick Rinke +2
The approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectr…
Combining Renormalized Singles Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies
Jiachen Li, Dorothea Golze, Weitao Yang
We apply the renormalized singles (RS) Green's function in the Bethe-Salpeter equation (BSE)/ approach to predict accurate neutral excitation energies of molecular systems. The…
Towards GW Calculations on Thousands of Atoms
Jan Wilhelm, Dorothea Golze, Leopold Talirz +2
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementat…
Low-scaling with benchmark accuracy and application to phosphorene nanosheets
Jan Wilhelm, Patrick Seewald, Dorothea Golze
is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional implementation, however, its computational cost is $…
Relativistic correction scheme for core-level binding energies from
Levi Keller, Volker Blum, Patrick Rinke +1
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the approximation, which does…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Accurate absolute and relative core-level binding energies from
Dorothea Golze, Levi Keller, Patrick Rinke
We present an accurate approach to compute X-ray photoelectron spectra based on the Green's function method, that overcomes shortcomings of common density functional theory ap…
A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE
Marc Dvorak, Dorothea Golze, Patrick Rinke
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlatio…
Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals
Dorothea Golze, Niels Benedikter, Marcella Iannuzzi +2
An integral scheme for the efficient evaluation of two-center integrals over contracted solid harmonic Gaussian functions is presented. Integral expressions are derived for local o…