Validation of Radiative Transition Probability Calculations

Manju Sudhakar, M. G. Pia, P. Saracco

INFN Sezione di Genova and INFN Laboratori Nazionali di Frascati, Italy

Why relevant? One out of many examples: PIXE = Particle Induced X-ray Emission

Used for e.g. material diagnostics But also important for astronomy: protons induce X-ray background of X-ray telescopes
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Radiative transition probabilities Two theoretical methods of calculation Hartree-Slater Hartree-Fock Hartree-Slater

Used in EADL (Evaluated Atomic Data Library) Indirectly used by all the Monte Carlo codes that use EADL (EGSnrc, Geant4, MCNP etc.)

Hartree-Fock

Used by GUPIX

Experimental database: Elam et al.

May 25, 2009

Based on fits to experimental data collected by Salem et al. Theme Message (List 3 strengths ?)
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This project
Validation of Hartree-Slater and Hartree-Fock calculations against experimental data Experimental source

S. I. Salem, S. I. Panossian and R. A. Krause, ``Experimental K and L Relative X-ray Emission Rates'', Atom. Data Nucl. Data Tables, vol. 14, pp. 91-109, 1974. Still the most complete collection of experimental transition probabilities data Cross-check: compared to more recent measurements Original raw data used in the validation (not Salems fits) Hartree-Slater calculations by Scofield Hartree-Fock calculations by Scofield EADL (in principle the same as Hartree-Slater calculations by Scofield)
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Theoretical sources

May 25, 2009

Manju Sudharka: Validation of Radiative Transition Probability Calculations

KL2 transition
KL2
Hartree-Slater 0.34 0.33 0.32 0.31 Probability 0. 3 0.29 0.28 0.27 0.26 0.25 19 29 39 49 59 Z
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Hartree-Fock

Elam

Experimental

69

79

89

99

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Manju Sudharka: Validation of Radiative Transition Probability Calculations

KM2
KM2
Elam 0.070 Hartree-Slater Hartree-Fock Experimental

0.065

0.060 Probability

0.055

0.050

0.045

0.040 45 55 65 Z
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75

85

95

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Manju Sudharka: Validation of Radiative Transition Probability Calculations

KM3
KM3
Elam 0.15 0.14 Hartree-Slater Hartree-Fock Experimental

0.13 Probability 0.12

0.11

0.10

0.09 0.08 60 65 70 75 80 Z 85 90 95 100

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Manju Sudharka: Validation of Radiative Transition Probability Calculations

KM45
KM45
Elam Hartree-Slater Hartree-Fock experimental

0.006

0.005

Probability

0.004

0.003

0.002

0.001 60 70 80 Z 90 100

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Manju Sudharka: Validation of Radiative Transition Probability Calculations

KN23
KN23 transition
Hartree-Slater 0.07 Hartree-Fock Experimental Experimental - series 2 EADL

0.06

0.05

Probability

0.04

0.03

0.02

0.01

0.00 35 40 45 50 55 60 65 70 75 80 85 90 95 100

Z
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Manju Sudharka: Validation of Radiative Transition Probability Calculations

KN45

KN45
Elam 0.0025 Hartree-Fock Hartree-Slater Experimental

0.002

Probability

0.0015

0.001

0.0005

0 60 65 70 75 80 Z 85 90 95 100

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L1 M2
L1M2
Elam 0.50 Hartree-Slater Hartree-Fock Experimental Exp. series 2r

0.45

0.40

Probability

0.35

0.30

0.25

0.20 40 50 60 70 Z 80 90 100

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Statistical analysis
Look at all transitions and compare measurements with theory Perform 2 test The results of the 2 test hint that Hartree-Fock is more accurate than Hartree-Slater How significant is the difference in accuracy between Hartree-Fock and Hartree-Slater? Evaluated through contingency tables + Fisher test Input of contingency tables: count pass and fail of 2 test at 95% CL

Result of Fisher test: p-value = 0.007

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Conclusion
Hartree-Fock calculations are more accurate than Hartree-Slater ones EADL does not reproduce the state-of-the-art in theoretical calculations

And also appears to include some erroneous calculations

Obviously Monte-Carlo codes that are based on EADL do not reproduce the state-of-the-art in theoretical calculations either Action: a new data library is under compilation

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