35 citations · 55 across the 7 of their papers we have counts for
8 papers · 1 filter
Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
Florian Matz, Paul G. Graf, Markus Penz +1
Capturing static and dynamic electron correlation simultaneously at manageable computational cost remains a key challenge in electronic structure theory. Motivated by the recurring…
Capturing electron correlation at mean-field cost: Assessment of i-DMFT and the underlying correlation conjecture
Paul G. Graf, Florian Matz, Lexin Ding +3
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed…
Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra
Florian Matz, Jan Philipp Drennhaus, Anthuan Ferino-Pérez +1
We model Auger spectra using second-order Møller-Plesset perturbation (MP2) theory combined with complex-scaled basis functions. For this purpose, we decompose the complex MP2 ener…
Partial Auger Decay Widths from Complex-Valued Density Matrices
Florian Matz, Angelos Gkogkos, Thomas-C. Jagau
We discuss a new strategy to compute partial Auger decay widths with equation-of-motion ionisation-potential coupled-cluster (EOMIP-CCSD) wave functions in the framework of non-Her…
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
Jan Philipp Drennhaus, Anthuan Ferino Pérez, Florian Matz +1
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second e…
Coupled-cluster approach to Coster-Kronig decay and Auger decay in hydrogen sulfide and argon
Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz +1
We perform ab initio simulations of the total and partial Auger decay widths of 1s^-1, 2s^-1, and 2p^-1 ionized hydrogen sulfide and 2s^-1 ionized argon with non-Hermitian quantum…
Channel-specific core-valence projectors for determining partial Auger decay widths
Florian Matz, Thomas-Christian Jagau
Auger decay is a relaxation process of core-vacant states in atoms and molecules, in which one valence electron fills the core vacancy while a second one is emitted. These states p…
Molecular Auger Decay Rates from Complex-Variable Coupled-Cluster Theory
Florian Matz, Thomas-C. Jagau
The emission of an Auger electron is the predominant relaxation mechanism of core-vacant states in molecules composed of light nuclei. In this non-radiative decay process, one vale…