Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Abstract

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Auger–Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics

“…The computation of Auger–Meitner decay spectra is very challenging because it requires the inclusion and treatment of an electron in the continuum, which cannot be modeled with the same square-integrable basis functions as the bound states. − We have recently presented a computational protocol for AES and RAES based on the restricted active space perturbation theory to second-order (RASPT2) wave function parametrization and the one-center approximation (OCA), termed OCA-RASPT2 . The OCA exploits the spatial locality of the Auger–Meitner decay process and essentially amounts to substituting the challenging and expensive exact two-electron bound-continuum integrals with precalculated one-center (atomic) two-electron integrals. ,, …”

X-ray Photoionization Cross Section Spectra of Water and Ammonia Bonded on Polycyclic Aromatic Hydrocarbons: A Quantum Mechanical Interpretation to the Absorption Spectra on Graphene

“…In previous works, we demonstrated − that an analytic continuation procedure based on continued fraction functions could be applied to a TDDFT electronic pseudospectrum in the VUV and inner-shell regions of the spectra, from which an analytic expression for the (averaged) complex dynamic dipole polarizability, α­( z ), was obtained. Computing the electronic spectrum for both the discrete and continuum spectral regions using electronic structure methods relying on L 2 basis sets represents a challenge since the asymptotic behavior of the continuum wave functions is not met by L 2 based wave functions.…”

Auger-Meitner and X-ray absorption spectra of ethylene cation: Insight from conical intersection dynamics

“…[19][20][21][22][23][24] The computation of Auger-Meitner decay spectra is very challenging because it requires the inclusion and treatment of an electron in the continuum, which cannot be modeled with the same square-integrable basis functions as the bound states. [25][26][27] We have recently presented a computational protocol for AES and RAES based on the restricted active space perturbation theory to second order (RASPT2) wave function parameterization and the one-center approximation (OCA), termed OCA-RASPT2. 23 The one-center approximation exploits the spatial locality of the Auger-Meitner decay process and essentially amounts to substituting the challenging and expensive exact two-electron bound-continuum integrals with pre-calculated one-center (atomic) two-electron integrals.…”