1. Geant4-Genova Group Validation of Susanna Guatelli, Alfonso Mantero, Barbara Mascialino, Maria Grazia Pia, Valentina Zampichelli INFN Genova, Italy IEEE Nuclear Science Symposium San Diego, 30 October – 4 November 2006 Atomic Relaxation Atomic Relaxation against the NIST reference data

2. Geant4-Genova Group Geant4 Atomic Relaxation Geant4 Atomic Relaxation modelsFluorescence Auger electron emission It is used by Geant4 packages: Low Energy Electromagnetic –Photoelectric effect –Low Energy electron ionisation –Low Energy proton ionisation (PIXE) –Penelope Compton scattering Hadronic Physics –Nuclear de-excitation –Radioactive decay Geant4 Low Energy Electromagnetic package takes into account the detailed atomic structure of matter and the related physics processes It includes a package for Atomic Relaxation –Simulation of atomic de-excitation resulting from the creation of a vacancy in an atom by a primary process These physics models are relevant to many diverse experimental applications

3. Geant4-Genova Group Courtesy ESA Space Environment & Effects Analysis Section X-Ray Surveys of Asteroids and Moons Induced X-ray line emission: indicator of target composition (~100  m surface layer) Cosmic rays, jovian electrons Geant3.21 ITS3.0, EGS4 Geant4 Solar X-rays, e, p Courtesy SOHO EIT C, N, O line emissions included Geant4 fluorescence Geant4 fluorescence Original motivation from astrophysics requirements Wide field of applications beyond astrophysics 250 keV

4. Geant4-Genova Group Atomic Relaxation in Geant4 Two steps: 1.Identification of the atomic shell where a vacancy is created by a primary process (photoelectric, Compton, ionisation) cross sections The creation of the vacancy is based on the calculation of the primary process cross sections relative to the shells of the target atom Cross section modeling and calculation specific to each process products 2.Generation of the de-excitation chain and its products Common package, used by all vacancy-creating processes Geant4 Atomic Relaxation Generation of fluorescence photons and Auger electrons Determination of the energy of the secondary particles produced

5. Geant4-Genova Group Modelling foundation in Geant4 Low Energy Electromagnetic Package Calculation of shell cross sections EPDL97 –Based on the EPDL97 Livermore Library for photoelectric effect EEDL –Based on the EEDL Livermore Library for electron ionisation –Based on Penelope model for Compton scattering Detailed atom description and calculation of the energy of generated photons/electrons EADL –Based on the EADL Livermore Library

6. Geant4-Genova Group Verification and Validation of Geant4 physics Verification compliance of the software results with the underlying model = compliance of the software results with the underlying model –Unit tests (at the level of individual Geant4 classes)Validation comparison against experimental data = comparison against experimental data (Goodness-of-Fit) –Quantitative estimate of the agreement between Geant4 simulation and reference data through statistical methods (Goodness-of-Fit) systematic quantitative A systematic, quantitative validation of Geant4 physics models against reference experimental data is essential to establish the reliability of Geant4-based applications

7. Geant4-Genova Group Validation of Geant4 Atomic Relaxation Previous partial validation studies (collaboration with ESA) –Pure materials: limited number of materials examined –Complex materials: complex experimental set-up, large uncertainties on the target material composition NIST database Systematic validation project: NIST database as reference Authoritative, systematic collection of experimental data

8. Geant4-Genova Group Method and tools Geant4 test code to generate fluorescence and Auger transitions from all elements –Geant4 Atomic Relaxation handles 6 ≤ Z ≤ 100 Selection of experimental data subsets from NIST database –The NIST database also contains data from theoretical calculations Comparison of simulated/NIST data with Goodness-of-Fit test –Data grouped for the comparison as a function of Z according to the initial vacancy and transition type –Statistical Toolkit (http://www.ge.infn.it/statisticaltoolkit)http://www.ge.infn.it/statisticaltoolkit –Kolmogorov-Smirnov test p-value –The result of the agreement is expressed through the p-value of the test

9. Geant4-Genova Group Fluorescence - Shell-start 1 Shell-end Kolmogorov- Smirnov D p-value 50.01881 60.01851 100.01721 130.06671 140.05881 180.07141 190.07141 Geant4 ○ NIST Z E (keV)

10. Geant4-Genova Group Fluorescence - Shell-start 3 Shell-end Kolmogorov- Smirnov D p-value 100.01921 110.01751 130.02501 140.02561 180.02941 190.03121 210.14290.997085 220.05881 Geant4 ○ NIST

11. Geant4-Genova Group Fluorescence - Shell-start 5 Shell-end Kolmogorov- Smirnov D p-value 80.01471 110.04351 130.01391 160.02041 190.05261 210.01961 240.07141 Geant4 ○ NIST

12. Geant4-Genova Group Fluorescence - Shell-start 6 Shell-end Kolmogorov- Smirnov D p-value 80.01451 100.05881 110.05561 130.01821 140.01791 160.02001 180.06671 190.05561 210.05881 220.05001 Geant4 ○ NIST

13. Geant4-Genova Group Auger electron emission Scarce experimental data in the NIST database –Often multiple data for the same Auger transition: ambiguous reference Analysis in progress: comparison of Geant4 simulation data against the NIST subset of experimental data Preliminary results: good qualitative agreement as in the case of X-ray fluorescence –Rigorous statistical analysis to be completed, will be included in publication

14. Geant4-Genova Group Conclusions Systematic, quantitative validation Systematic, quantitative validation of Geant4 Atomic Relaxation –Rigorous statistical methods to compare Geant4 models to reference data Comparison against NIST experimental data –Authoritative reference, recent review paper for X-ray transition energies Fluorescence –Analysis completed –Excellent agreement of Geant4 models with NIST data Auger electron emission –Analysis in progress Geant4 simulates X-ray fluorescence very precisely