35 citations · 146 across the 21 of their papers we have counts for
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Complex-Energy Second-Order Approximate Coupled-Cluster Methods for Electronic Resonances
Cansu Utku, Garrette Pauley Paran, Thomas-C. Jagau
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in He…
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…
Ab initio computation of Auger decay in heavy metals: zinc about it
Anthuan Ferino-Pérez, Thomas-C. Jagau
We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the …
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…
Signatures of s-wave scattering in bound electronic states
Robin E. Moorby, Valentina Parravicini, Maristella Alessio +1
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. In the pot…
A new strategy to optimize complex absorbing potentials for the computation of resonance energies and widths
Jerryman A. Gyamfi, Thomas-C. Jagau
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This mak…
Computing decay widths of autoionizing Rydberg states with complex-variable coupled cluster theory
Joel Creutzberg, Wojciech Skomorowski, Thomas-C. Jagau
We compute autoionization widths of various Rydberg states of neon and dinitrogen by equation-of-motion coupled-cluster theory combined with complex scaling and complex basis funct…
Water-assisted electron capture exceeds photorecombination in biological conditions
Axel Molle, Oleg Zatsarinny, Thomas Jagau +2
A decade ago, an electron-attachment process called interatomic Coulombic electron capture has been predicted to be possible through energy transfer to a nearby neighbor. It has be…
Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions
Valentina Parravicini, Thomas-C. Jagau
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole…
Analytic evaluation of non-adiabatic couplings within the complex absorbing potential equation-of-motion coupled-cluster method
Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng +2
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP…
Analysis and Optimization of Resonance Energies and Widths Using Complex Absorbing Potentials
Jerryman A. Gyamfi, Thomas -C. Jagau
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wavefunction of metastable electronic states square-integrable. This make…
molecular dynamics of temporary anions using complex absorbing potentials
Jerryman A. Gyamfi, Thomas -C. Jagau
Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the…
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…
Theory of electronic resonances: Fundamental aspects and recent advances
Thomas-C. Jagau
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are al…
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…
Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionization, electron attachment, and electronic resonances
Valentina Parravicini, Thomas-C. Jagau
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as w…
Coupled-cluster treatment of molecular strong-field ionization
Thomas-C. Jagau
Ionization rates and Stark shifts of H, CO, O, HO, and CH in static electric fields have been computed with coupled-cluster methods in a basis set of atom-centered…
Non-iterative triples excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions
Thomas-C. Jagau
The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonan…