2012 12th International Conference on Computational Science and Its Applications

Study of Plasma Effect on Spectral Properties of Hydrogenic and Helium-Like Ions

Using the Finite Element Method

Marcilio N. Guimarães Frederico V. Prudente

Centro de Formação de Professores Instituto de Fı́sica
Universidade Federal do Recôncavo da Bahia Universidade Federal da Bahia
Amargosa, Bahia, Brazil Salvador, Bahia, Brazil
E-mail: marcilio@ufrb.edu.br E-mail: prudente@ufba.br

Abstract—In this work, we study the effect of plasma on where the structure of the one-body effective potential
the spectral properties of hydrogenic and helium-like ions. The depends on the type of coupling of plasma. For weakly cou-
overall effect of a plasma background is, in general, to produce pled plasma the Coulomb potential is modified to screened
a screened potential seen by the valence atomic electrons. Then
we implement a numerical procedure based on the variational Coulomb potential
formalism and the finite element method (FEM) to solve the 𝑍𝑒−𝜇𝑟𝑖
radial part of Schrödinger equation. 𝑉𝑒𝑓 𝑓 (𝑟𝑖 ) = −
𝑟𝑖
Keywords-Plasma Effect; Finite Element Method;
where 𝑍 is the nuclear charge and the two-body potential is
I. I NTRODUCTION given by
𝑒−𝜇𝑟𝑖𝑗
The study of spatially confined quantum systems has 𝑉𝑖𝑛𝑡 (𝑟𝑖𝑗 ) = ,
increased considerably along the years. In fact, the spectral 𝑟𝑖𝑗
properties of atomic systems under spacial confinement where 𝜇 is the Debye screening parameter given by
change considerably when compared to those of free systems [ ]1
[1], [2]. In particular, the behavior of spectral properties 4𝜋(1 + 𝑍)𝑛 2
𝜇= ,
of atomic ions under plasma environment has been the 𝜅𝑇
subject of theoretical and experimental investigations for
several years in many areas of physics such as plasma which is function of temperature 𝑇 and number of density
physics, astrophysics, condensed matter physics and so on. of plasma electron 𝑛.
The interaction between the quantum mechanical properties For strongly coupled plasma surrounding an ion of nuclear
of the plasma at a given temperature and those of the bound charge 𝑍 having 𝑁 valence electron, one can define a sphere
electrons from the embedded ions produces an external of radius 𝑅 such that the plasma electrons with density 𝑛 is
pressure on the system which modifies its spectral properties sufficient to neutralize (𝑍 − 𝑁 ) of central positive charge:
such as energy levels, polarizabilities, etc [3]. In this work, [ ]1
𝑍 −𝑁 3
we study the effect of plasma on the spectral properties 𝑅= 4𝜋𝑛 ,
of hydrogenic and helium-like ions. The overall effect of 3
a plasma background is, in general, to produce a screened under this condition the potential of the bound electrons is
potential seen by the valence atomic electrons. Then we can given by
develop and implement a computational numerical procedure [ ( 𝑟 )2 ]
based on the the finite element method (FEM) for the 𝑍 𝑍 −𝑁 𝑖
𝑉𝑒𝑓 𝑓 (𝑟𝑖 ) = − + 3−
expansion of the wavefunction in terms of a finite basis set 𝑟𝑖 2𝑅 𝑅
in conjunction with the variational formalism to solve the and
radial part of Schrödinger equation. 1
𝑉𝑖𝑛𝑡 (𝑟𝑖𝑗 ) = .
𝑟𝑖𝑗
II. P HYSICAL PROBLEM
In presence of an external plasma environment the non- III. N UMERICAL P ROCEDURE
relativistic Hamiltonian of an atomic system in atomic units In order to solve the correspondent Schrödinger equation
(ℏ = 𝑚𝑒 = 𝑒 = 1) can be represented by and obtain the energies of the system we solve the following
∑[ 1 ] ∑ generalized eigenvalue-eigenvector problem
ˆ =
𝐻 − ∇2𝑖 + 𝑉𝑒𝑓 𝑓 (𝑟𝑖 ) + 𝑉𝑖𝑛𝑡 (𝑟𝑖𝑗 ), (1)
𝑖=1
2 𝑖<𝑗 Hc =𝐸Oc

978-0-7695-4710-7/12 $26.00 © 2012 IEEE 167

DOI 10.1109/ICCSA.2012.41
Figure 1. Example of basis functions with 𝑁𝑒 = 3 and 𝑘𝑖 = 𝑘 = 2 used
to expand the wavefunction

where 𝐸 is the energy, and 𝐻 and 𝑂 are the hamiltonian

and overlap matrices, respectively. To do this, we use the
Finite Element Method (FEM) with optimized discretization
of the mesh [4]. Also, for strongly coupled plasma, it is
assumed the following condition to the radial one-particle
wave function:
∫ Figure 2. Energy levels −𝐸 against the ion-sphere radius 𝑅 for the
𝜙∗ (𝑟)𝜙(𝑟)𝑟2 𝑑𝑟 = 1 hidrogenic ion 𝐻𝑒+

and
𝜙(𝑟) = 0 at 𝑟 = 𝑅
IV. P RELIMINARY R ESULTS
The FEM consist in dividing the range of integration [𝑎, 𝑏]
in 𝑁𝑒 elements, where the 𝑖-th element is defined in the In this section we have considered the effect of weakly
period 𝑟𝑖−1 up to 𝑟𝑖 with 𝑟0 = 𝑎 and 𝑟𝑁𝑒 = 𝑏, and the and strongly coupled plasma given by Debye screening
wavefunction is expanded in the basic set {𝑓𝑗𝑖 (𝑟)} as follows model and Ion Sphere model, respectively, on energies of
(see figure 1) as example): some hydrogenic ions for various spherical confinement
radii. Our calculations have been done using a computational
𝑁𝑒 ∑
∑ 𝑘𝑖 implementation in Fortran based on FEM shown in section
𝜙(𝑟) = 𝑐𝑖𝑗 𝑓𝑗𝑖 (𝑟) , (III). In all calculations, atomic units were employed.
𝑖=1 𝑗=0 Fig. 2 shows the behaviour of 1𝑠, 2𝑠, 2𝑝, 3𝑠, 3𝑝 and 3𝑑
where energies against the ion sphere radius for the hydrogenic
𝑓𝑗𝑖 (𝑟) = 0 if 𝑟 ∈
/ [𝑟𝑖−1 , 𝑟𝑖 ]. ion 𝐻𝑒+ . When the ion sphere confinement radius goes to
zero the energy levels increases due to increase of plasma
Employing the FEM, the matricial representation of an
ˆ is sparse and structured in blocks: density, then occur splitting of degeneracy observed in the
operator 𝐵
⎡ 1 ⎤ free hidrogenic ion, however 2𝑠 and 3𝑝 competition tend to
B b1 0 0 ⋅⋅⋅ 0 disappear (see reference [1] for details).
⎢(b1 )† B 2
b 2
0 ⋅ ⋅ ⋅ 0 ⎥
⎢ ⎥ Next, in table I, the FEM computation of ground state
⎢ . .. ⎥ energy of 𝐴𝑙12+ ion for various ion-sphere radii under
⎢ 0 (b )2 †
B 3
b 3 . . . ⎥
⎢ ⎥
B =⎢ . . ⎥ , the Ion Sphere model for dense plasma are presented and
⎢ 0 0 (b3 )† . . .. 0 ⎥
⎢ ⎥ compared with those calculated by a variational method
⎢ . . . . ⎥
⎣ .. .. .. .. B 𝑁𝑒
b 𝑁𝑒 ⎦ using a combination of Slater type orbitals proposed by
0 0 ⋅⋅⋅ 0 (b𝑁𝑒 )† B𝑁𝑒 +1 Bhattacharyya, Sil, Fritzsche and Mukherjee [5]. In table II,
the FEM computation of ground state energy for the case of
where 𝐴𝑟17+ ion for different Debye screening parameter and box
∫𝑟𝑖
𝑖
𝐵𝑗𝑗 ′ = ˆ 𝑓𝑗𝑖′ (𝑟)
𝑑𝑟𝑓𝑗𝑖 (𝑟)𝐵 radius under the Debye screening model are presented and
also compared with those calculated by a variational method
𝑟𝑖−1
proposed by the former authors.
As consequence the computational effort is small because We can note in both tables that the almost all FEM results
the matrices generated by FEM are sparses, concentrated and the ones obtained by Bhattacharyya, Sil, Fritzsche and
on diagonal and we utilize optimized computational routine Mukherjee [5] agree in all figures independently of the
to calculate the integrals of Legendre polynomials. Also confinement radius. To obtain this precision, the number
the spacial confinement imposes that 𝜙(𝑟 = 𝑅) = 0. of elements and the value of highest order of polynomial
This condition is straightforward implemented with the FEM
doing 𝑐𝑁
𝑘𝑖 = 0 in the expansion of wave function.
𝑒

168
 Table I ACKNOWLEDGMENT
G ROUND STATE ENERGY (−𝐸1𝑠 ), IN HARTREE , OF 𝐴𝑙12+ AT DIFFERENT
PLASMA ELECTRON DENSITIES . T HE RESULTS OBTAINED WITH FEM USE The authors would like to thank to the Brazilian National
OPTIMIZED MESH WITH 𝑁𝑒 = 4 AND 𝑘 = 7. Research Councils CAPES, CNPq and FAPESB by financial
support.
Ion-sphere Plasma Bhattacharyya Present
radius (a.u.) density et al [5] R EFERENCES
9.9 1.99(22) 82.6819 82.6819
3.38146 5.0(23) 79.1796 79.1796 [1] M. N. Guimarães and F. V. Prudente, “ Study of the Confined
3.0227 7.0(23) 78.5489 78.5489 Hydrogen Atom Using the Finite Element Method” , J. Phys.
2.7798 9.0(23) 78.0297 78.0297 B: At. Mol. Opt. Phys., vol. 38, Jul. 2005, pp. 2811-2825,
2.13018 2.0(24) 76.0610 76.0610 doi:10.1088/0953-4075/38/15/017.
1.86089 3.0(24) 74.8437 74.8437
1.3419 8.0(24) 71.1306 71.1303 [2] R. Dutt, A. Mukherjee and Y. P. Varshni, “ Dipole Polarizabil-
ity of Hydrogen Atom at High Pressures”, Phys. Lett. A, vol.
280, Mar. 2001, pp. 318-324.
Table II
G ROUND STATE ENERGY (−𝐸1𝑠 ), IN HARTREE , OF 𝐴𝑟 17+ FOR [3] A. N. Sil, S. Bhattacharyya and P. K. Mukherjee, “Atomic
DIFFERENT D EBYE SCREENING PARAMETER AND BOX RADIUS . T HE Structure Under External Confinements: Effect of Plasma”,
RESULTS OBTAINED WITH FEM USE OPTIMIZED MESH WITH 𝑁𝑒 = 4 Int. J. Quantum Chem., vol. 107, May 2007, pp. 2708-2715,
AND 𝑘 = 7. doi:10.1002/qua.21408.

Plasma Temp. Debye Box Bhattacharyya Present [4] F. V. Prudente and J. J. Soares Neto, “ Optimized Mesh
density (eV) parameter radius et al [5] for the Finite-Element Method Using a Quantum-Mechanical
1.0(23) 1000 0.3103 3.2230 156.4865 156.4860 Procedure” , Chem. Phys. Lett., vol. 302, Mar. 1999, pp. 43-48.
5.0(23) 1000 0.6938 1.444 149.8640 149.8638
1.0(24) 1000 0.9812 1.0192 145.0367 145.0360
5.0(24) 1000 2.1939 0.4558 125.8566 125.8588 [5] S. Bhattacharyya, A. N. Sil, S. Fritzsche and P. K. Mukherjee,
“Effect of Strongly Coupled Plasma on the Spectra of Hydro-
genlike Carbon, Aluminium and Argon”, Eur. Phys. J. D, vol.
46, Sep. 2007, pp. 1-8, doi:10.1140/epjp/e2007-00270-x.

basis functions associated with an element were 𝑁𝑒 = 4

and 𝑘𝑖 = 𝑘 = 7, respectively. These values for 𝑁𝑒 and 𝑘
represent H and O matrices with dimension of 27 × 27. The
total number of basis functions employed here is not smaller
relatively then the one used by Bhattacharyya, Sil, Fritzsche
and Mukherjee, but, if we analyse the precision reached in
the calculations, the computation is fast because of sparse
characteristic of matrices generate by FEM. In fact, the FEM
basis are local functions, and, consequently, the integration
is not performed over all region of space.

V. C ONCLUSION

In this paper we have proposed a novel computational

numerical procedure based on variational formalism and
the finite element method (FEM) to study the effect of
plasma on spectral properties of hidrogenic and helium-like
ions. We point out some important aspects considering the
preliminary results of section IV. We observe that the present
methodology provides all energy states (within a finite basis
limit) and the variational FEM procedure is sufficiently
accurate to whole range of ion-sphere and Debye radius.
Also the number of basis function necessary to converge the
results is small. We emphasize that the FEM can be applied
to a variety of systems without the need of new trial basis
functions. Currently we are implementing the computational
algorithm to perform the calculations of helium-like system
under plasma environment.

169