35 citations · 146 across the 21 of their papers we have counts for
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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…