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Merged
psychocoderHPC merged 1 commit into from
Feb 8, 2017
Merged

Ionization Configs: Add He, C, O, Al, Cu #1804

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93 changes: 88 additions & 5 deletions src/picongpu/include/simulation_defines/param/ionizationEnergies.param
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
/**
* Copyright 2014-2017 Marco Garten
* Copyright 2014-2017 Marco Garten, Axel Huebl
*
* This file is part of PIConGPU.
*
Expand Down Expand Up @@ -63,15 +63,36 @@ namespace AU
* @see libPMacc/include/math/ConstVector.hpp
* for finding ionization energies,
* @see http://physics.nist.gov/PhysRefData/ASD/ionEnergy.html
*
* Reference: Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2014)
* NIST Atomic Spectra Database (ver. 5.2), [Online]
* Available: http://physics.nist.gov/asd [2017, February 8]
* National Institute of Standards and Technology, Gaithersburg, MD
*/

/* ionization energy for ground state hydrogen in atomic units */
PMACC_CONST_VECTOR(float_X,1,IONIZATION_ENERGY_HYDROGEN,
13.60569 * UNITCONV_eV_to_AU
PMACC_CONST_VECTOR(float_X, 1, IONIZATION_ENERGY_HYDROGEN,
13.59843 * UNITCONV_eV_to_AU
);

/* ionization energy for ground state helium in atomic units */
PMACC_CONST_VECTOR(float_X, 2, IONIZATION_ENERGY_HELIUM,
24.58739 * UNITCONV_eV_to_AU,
54.41776 * UNITCONV_eV_to_AU
);

/* ionization energy for nitrogen atomic units */
PMACC_CONST_VECTOR(float_X,7,IONIZATION_ENERGY_NITROGEN,
/* ionization energy for carbon in atomic units */
PMACC_CONST_VECTOR(float_X, 6, IONIZATION_ENERGY_CARBON,
11.2603 * UNITCONV_eV_to_AU,
24.3845 * UNITCONV_eV_to_AU,
47.88778 * UNITCONV_eV_to_AU,
64.49351 * UNITCONV_eV_to_AU,
392.0905 * UNITCONV_eV_to_AU,
489.993177 * UNITCONV_eV_to_AU
);

/* ionization energy for nitrogen in atomic units */
PMACC_CONST_VECTOR(float_X, 7, IONIZATION_ENERGY_NITROGEN,
14.53413 * UNITCONV_eV_to_AU,
29.60125 * UNITCONV_eV_to_AU,
47.4453 * UNITCONV_eV_to_AU,
Expand All @@ -81,5 +102,67 @@ namespace AU
667.04609 * UNITCONV_eV_to_AU
);

/* ionization energy for oxygen in atomic units */
PMACC_CONST_VECTOR(float_X, 8, IONIZATION_ENERGY_OXYGEN,
13.61805 * UNITCONV_eV_to_AU,
35.12112 * UNITCONV_eV_to_AU,
54.93554 * UNITCONV_eV_to_AU,
77.41350 * UNITCONV_eV_to_AU,
113.8989 * UNITCONV_eV_to_AU,
138.1189 * UNITCONV_eV_to_AU,
739.3268 * UNITCONV_eV_to_AU,
871.4098 * UNITCONV_eV_to_AU
);

/* ionization energy for aluminium in atomic units */
PMACC_CONST_VECTOR(float_X, 13, IONIZATION_ENERGY_ALUMINIUM,
5.98577 * UNITCONV_eV_to_AU,
18.8285 * UNITCONV_eV_to_AU,
28.4476 * UNITCONV_eV_to_AU,
119.992 * UNITCONV_eV_to_AU,
153.825 * UNITCONV_eV_to_AU,
190.495 * UNITCONV_eV_to_AU,
241.769 * UNITCONV_eV_to_AU,
284.647 * UNITCONV_eV_to_AU,
330.214 * UNITCONV_eV_to_AU,
398.656 * UNITCONV_eV_to_AU,
442.006 * UNITCONV_eV_to_AU,
2085.97 * UNITCONV_eV_to_AU,
2304.14 * UNITCONV_eV_to_AU
);

/* ionization energy for copper in atomic units */
PMACC_CONST_VECTOR(float_X, 29, IONIZATION_ENERGY_COPPER,
7.72638 * UNITCONV_eV_to_AU,
20.2924 * UNITCONV_eV_to_AU,
36.8411 * UNITCONV_eV_to_AU,
57.385 * UNITCONV_eV_to_AU,
79.87 * UNITCONV_eV_to_AU,
103.010 * UNITCONV_eV_to_AU,
139.012 * UNITCONV_eV_to_AU,
166.021 * UNITCONV_eV_to_AU,
198.022 * UNITCONV_eV_to_AU,
232.25 * UNITCONV_eV_to_AU,
265.332 * UNITCONV_eV_to_AU,
367.09 * UNITCONV_eV_to_AU,
401.03 * UNITCONV_eV_to_AU,
436.06 * UNITCONV_eV_to_AU,
483.19 * UNITCONV_eV_to_AU,
518.712 * UNITCONV_eV_to_AU,
552.821 * UNITCONV_eV_to_AU,
632.56 * UNITCONV_eV_to_AU,
670.608 * UNITCONV_eV_to_AU,
1690.59 * UNITCONV_eV_to_AU,
1800.3 * UNITCONV_eV_to_AU,
1918.4 * UNITCONV_eV_to_AU,
2044.6 * UNITCONV_eV_to_AU,
2179.4 * UNITCONV_eV_to_AU,
2307.32 * UNITCONV_eV_to_AU,
2479.12 * UNITCONV_eV_to_AU,
2586.95 * UNITCONV_eV_to_AU,
11062.4 * UNITCONV_eV_to_AU,
11567.6 * UNITCONV_eV_to_AU
);

} // namespace SI
} // namespace picongpu
116 changes: 111 additions & 5 deletions src/picongpu/include/simulation_defines/param/ionizerConfig.param
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
/**
* Copyright 2014-2017 Marco Garten
* Copyright 2014-2017 Marco Garten, Axel Huebl
*
* This file is part of PIConGPU.
*
Expand All @@ -22,6 +22,7 @@

#include "particles/ionization/byField/fieldIonizationCalc.def"


namespace picongpu
{
/** Effective Atomic Numbers
Expand All @@ -34,19 +35,47 @@ namespace picongpu
* @see https://en.wikipedia.org/wiki/Effective_nuclear_charge
* or refer directly to the calculations by Slater or Clementi and Raimondi
*
* References:
* Clementi, E.; Raimondi, D. L. (1963)
* "Atomic Screening Constants from SCF Functions"
* J. Chem. Phys. 38 (11): 2686–2689. doi:10.1063/1.1733573
* Clementi, E.; Raimondi, D. L.; Reinhardt, W. P. (1967)
* "Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons"
* Journal of Chemical Physics. 47: 1300–1307. doi:10.1063/1.1712084
*
* IMPORTANT NOTE:
* You have to insert the values in REVERSE order since the lowest shell
* corresponds to the last ionization process!
*/

/* For hydrogen Z_eff is obviously equal to Z */
PMACC_CONST_VECTOR(float_X,1,Z_EFFECTIVE_HYDROGEN,
PMACC_CONST_VECTOR(float_X, 1, Z_EFFECTIVE_HYDROGEN,
/* 1s */
1.
);
);

/* Example: helium */
PMACC_CONST_VECTOR(float_X, 2, Z_EFFECTIVE_HELIUM,
/* 1s */
1.688,
1.688
);

/* Example: carbon */
PMACC_CONST_VECTOR(float_X, 6, Z_EFFECTIVE_CARBON,
/* 2p */
3.136,
3.136,
/* 2s */
3.217,
3.217,
/* 1s */
5.673,
5.673
);

/* Example: nitrogen */
PMACC_CONST_VECTOR(float_X,7,Z_EFFECTIVE_NITROGEN,
PMACC_CONST_VECTOR(float_X, 7, Z_EFFECTIVE_NITROGEN,
/* 2p */
3.834,
3.834,
Expand All @@ -57,5 +86,82 @@ namespace picongpu
/* 1s */
6.665,
6.665
);
);

/* Example: oxygen */
PMACC_CONST_VECTOR(float_X, 8, Z_EFFECTIVE_OXYGEN,
/* 2p */
4.453,
4.453,
4.453,
4.453,
/* 2s */
4.492,
4.492,
/* 1s */
7.658,
7.658
);

/* Example: aluminium */
PMACC_CONST_VECTOR(float_X, 13, Z_EFFECTIVE_ALUMINIUM,
/* 3p */
4.066,
/* 3s */
4.117,
4.117,
/* 2p */
8.963,
8.963,
8.963,
8.963,
8.963,
8.963,
/* 2s */
8.214,
8.214,
/* 1s */
12.591,
12.591
);

/* Example: copper */
PMACC_CONST_VECTOR(float_X, 29, Z_EFFECTIVE_COPPER,
/* 3d */
13.201,
13.201,
13.201,
13.201,
13.201,
13.201,
13.201,
13.201,
13.201,
/* 4s */
5.842,
5.842,
/* 3p */
14.731,
14.731,
14.731,
14.731,
14.731,
14.731,
/* 3s */
15.594,
15.594,
/* 2p */
25.097,
25.097,
25.097,
25.097,
25.097,
25.097,
/* 2s */
21.020,
21.020,
/* 1s */
28.339,
28.339
);
}