Photoionization cross section by Stieltjes imaging applied to coupled cluster Lanczos pseudo-spectra

• A recently implemented asymmetric Lanczos algorithm for computing (complex) linear response functions within the coupled cluster singles (CCS), coupled cluster singles and iterative approximate doubles (CC2), and coupled cluster singles and doubles (CCSD) is coupled to a Stieltjes imaging technique in order to describe the photoionization cross section of atoms and molecules, in the spirit of a similar procedure recently proposed by Averbukh and co-workers within the Algebraic Diagrammatic Construction approach. Pilot results are reported for the atoms He, Ne, and Ar and for the molecules H2, H2O, NH3, HF, CO, and CO2. 

Ämnesord

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Nyckelord

Algebraic diagrammatic constructions

Coupled clusters

Coupled-cluster singles

Coupled-cluster singles and doubles

Lanczos

Lanczos algorithm

Linear response functions

Photoionization cross section

Carbon dioxide

Cluster analysis

Imaging techniques

Iterative methods

Molecules

Photoionization

Numerical methods

algorithm

photochemistry

quantum theory

article

Algorithms

Photochemical Processes

TECHNOLOGY

Publikations- och innehållstyp

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