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Simulations of radiation damage in single molecule imaging using a X-ray freeelectron laser use atomic rates calculated in the lowest order. We investigatethe difference in ion yield predictions using Hartree-Fock andHartree-Fock-Slater pproximations for light and heavy elements of biologicalsignificance. The results show that for the biologically abundant elements ofthe second and third rows of the periodic table both approximations agree toabout 6%. For the heavier elements beyond the fourth row the discrepancy ricesto 11% for the range of the pulse parameters covered in this work. Presentedanalysis can be used for an error estimation in a wide range of ab initiosimulations of the X-ray pulse interaction with biological molecules. We alsodiscuss other atomic structure effects and show that their account hasconsiderably smaller effect on the ion yields of respective elements comparedto the choice of the approximation.

physica scripta

Comparison of Hartree-Fock and Hartree-Fock-Slater approximations for  calculation of radiation damage dynamics of light and heavy atoms in the  field of x-ray free electron laser