The DEPOSIT computer code: Calculations of electron-loss cross-sections for complex ions colliding with neutral atoms

作者：Litsarev Mikhail S^*

来源：Computer Physics Communications, 2013, 184(2): 432-439.

DOI：10.1016/j.cpc.2012.09.028

• Cross-section
• Ion-atom collisions
• Electron-loss
• Deposited energy
• Impact parameter
• Slater wave function

A description of the DEPOSIT computer code is presented. The code is intended to calculate total and m-fold electron-loss cross-sections (m is the number of ionized electrons) and the energy T(b) deposited to the projectile (positive or negative ion) during a collision with a neutral atom at low and intermediate collision energies as a function of the impact parameter b. The deposited energy is calculated as a 3D integral over the projectile coordinate space in the classical energy-deposition model. Examples of the calculated deposited energies, ionization probabilities and electron-loss cross-sections are given as well as the description of the input and output data. %26lt;br%26gt;Program summary %26lt;br%26gt;Program title: DEPOSIT %26lt;br%26gt;Catalogue identifier: AENP_v1_0 %26lt;br%26gt;Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AENP_v1_0.html %26lt;br%26gt;Program obtainable from: CPC Program Library, Queen%26apos;s University, Belfast, N. Ireland %26lt;br%26gt;Licensing provisions: GNU General Public License version 3 %26lt;br%26gt;No. of lines in distributed program, including test data, etc.: 8726 %26lt;br%26gt;No. of bytes in distributed program, including test data, etc.: 126650 %26lt;br%26gt;Distribution format: tar.gz %26lt;br%26gt;Programming language: C++. %26lt;br%26gt;Computer: Any computer that can run C++ compiler. %26lt;br%26gt;Operating system: Any operating system that can run C++. %26lt;br%26gt;Has the code been vectorised or parallelized?: An MPI version is included in the distribution. %26lt;br%26gt;Classification: 2.4, 2.6, 4.10, 4.11. %26lt;br%26gt;Nature of problem: For a given impact parameter b to calculate the deposited energy T(b) as a 3D integral over a coordinate space, and ionization probabilities P-m(b). For a given energy to calculate the total and m-fold electron-loss cross-sections using T (b) values. %26lt;br%26gt;Solution method: Direct calculation of the 3D integral T(b). The one-dimensional quadrature formula of the highest accuracy based upon the nodes of the Yacobi polynomials for the cos theta = x is an element of [-1, 1] angular variable is applied. The Simpson rule for the phi is an element of [0, 2 pi] angular variable is used. The Newton-Cotes pattern of the seventh order embedded into every segment of the logarithmic grid for the radial variable r is an element of [0, infinity] is applied. Clamped cubic spline interpolation is done for the integrand of the T(b). %26lt;br%26gt;The bisection method and further parabolic interpolation is applied for the solving of the nonlinear equation for the total cross-section. The Simpson rule for the m-fold cross-section calculation is applied. Running time: For a given energy, the total and m-fold cross-sections are calculated within about 15 min on an 8-core system. The running time is directly proportional to the number of cores.

• 出版日期2013-2