Molecular Auger decay rates from complex-variable coupled-cluster theory

F Matz, TC Jagau - The Journal of Chemical Physics, 2022 - pubs.aip.org
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 …

Complex-scaled relativistic configuration-interaction study of the resonances in heliumlike ions: From boron to argon

VA Zaytsev, IA Maltsev, II Tupitsyn, VM Shabaev - Physical Review A, 2019 - APS
Energies and Auger widths of the LL resonances in He-like ions from boron to argon are
evaluated by means of a complex-scaled configuration-interaction approach within the …

Coupled cluster methods for autoionisation resonances

Y Sajeev, A Ghosh, N Vaval, S Pal - International Reviews in …, 2014 - Taylor & Francis
The quantum chemical calculation of autoionisation resonances in many-electron systems is
a highly challenging task due to the ionisation continuum involved. Recently, advances were …

[HTML][HTML] Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

AF White, CW McCurdy, M Head-Gordon - The Journal of chemical …, 2015 - pubs.aip.org
This work describes the implementation and applications of non-Hermitian self-consistent
field (NH-SCF) theory with complex basis functions for the ab initio computation of positions …

K-shell photoionization of O4 + and O5 + ions: experiment and theory

BM McLaughlin, JM Bizau, D Cubaynes… - Monthly Notices of …, 2017 - academic.oup.com
Absolute cross-sections for the K-shell photoionization of Be-like (O4+) and Li-like (O5+)
atomic oxygen ions were measured for the first time (in their respective K-shell regions) by …

Fano-ADC (2, 2) method for electronic decay rates

P Kolorenč, V Averbukh - The Journal of Chemical Physics, 2020 - pubs.aip.org
Fano-ADC is a family of ab initio methods for the prediction of electronic decay widths in
excited, singly and doubly ionized systems. It has been particularly successful in elucidating …

Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom

K Schwinn, F Zapata, A Levitt, E Cancès… - The Journal of …, 2022 - pubs.aip.org
We explore the merits of linear-response range-separated time-dependent density-
functional theory (TDDFT) for the calculation of photoionization spectra. We consider two …

K-shell photoionization of Be-like and Li-like ions of atomic nitrogen: experiment and theory

MM Al Shorman, MF Gharaibeh, JM Bizau… - Journal of Physics B …, 2013 - iopscience.iop.org
Absolute cross sections for the K-shell photoionization of Be-like and Li-like atomic nitrogen
ions were measured by employing the ion–photon merged-beam technique at the SOLEIL …

K-shell photoionization of Be-like boron (B+) ions: experiment and theory

A Müller, S Schippers, RA Phaneuf… - Journal of Physics B …, 2014 - iopscience.iop.org
Absolute cross sections for the K-shell photoionization of Be-like boron ions were measured
with the ion–photon merged-beams technique at the Advanced Light Source synchrotron …

Electron-atom resonances: The complex-scaled multiconfigurational spin-tensor electron propagator method for the shape resonance problem

T Tsednee, L Liang, DL Yeager - Physical Review A, 2015 - APS
We propose and develop the complex-scaled multiconfigurational spin-tensor electron
propagator (CMCSTEP) technique for theoretical determination of resonance parameters …