KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

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• 作者：O. Chuluunbaatar ; A.A. Gusev ; A.G. Abrashkevich ; A. Amaya-Tapia ; M.S. Kaschiev ; S.Y. Larsen ; S.I. Vinitsky
• 关键词：Eigenvalue and multi-channel scattering problems ; Kantorovich method ; Finite element method ; R-matrix calculations ; Hyperspherical coordinates ; Multi-channel adiabatic approximation ; Ordinary differential equations ; High-order accuracy approximations
• 刊名：Computer Physics Communications
• 出版年：2007
• 出版时间：15 October 2007
• 年：2007
• 卷：177
• 期：8
• 页码：649-675
• 全文大小：305 K

文摘

A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials.

Program summary

Program title: KANTBP

Catalogue identifier: ADZH_v1_0

Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html

Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland

Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html

No. of lines in distributed program, including test data, etc.: 4224

No. of bytes in distributed program, including test data, etc.: 31 232

Distribution format: tar.gz

Programming language: FORTRAN 77

Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV

Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP

RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB

Classification: 2.1, 2.4

External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986]

Nature of problem: In the hyperspherical adiabatic approach [J. Macek, J. Phys. B 1 (1968) 831–843; U. Fano, Rep. Progr. Phys. 46 (1983) 97–165; C.D. Lin, Adv. Atom. Mol. Phys. 22 (1986) 77–142], a multi-dimensional Schrödinger equation for a two-electron system [A.G. Abrashkevich, D.G. Abrashkevich, M. Shapiro, Comput. Phys. Comm. 90 (1995) 311–339] or a hydrogen atom in magnetic field [M.G. Dimova, M.S. Kaschiev, S.I. Vinitsky, J. Phys. B 38 (2005) 2337–2352] is reduced by separating the radial coordinate ρ from the angular variables to a system of second-order ordinary differential equations which contain potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite-element method procedure based on the use of high-order accuracy approximations for calculating approximate eigensolutions for such systems of coupled differential equations.

Solution method: The boundary problems for coupled differential equations are solved by the finite-element method using high-order accuracy approximations [A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Comm. 85 (1995) 40–64]. The generalized algebraic eigenvalue problem AF=EBF with respect to pair unknowns (E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice–Hall, New York, 1982]. The generalized algebraic eigenvalue problem (A−EB)F=λDF with respect to pair unknowns (λ,F) arising after the corresponding replacement of the scattering boundary problem in open channels at fixed energy value, E, is solved by the LDL^T factorization of symmetric matrix and back-substitution methods using the DECOMP and REDBAK programs, respectively [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice–Hall, New York, 1982]. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials described in [Yu. A. Kuperin, P.B. Kurasov, Yu.B. Melnikov, S.P. Merkuriev, Ann. Phys. 205 (1991) 330–361; O. Chuluunbaatar, A.A. Gusev, S.Y. Larsen, S.I. Vinitsky, J. Phys. A 35 (2002) L513–L525; N.P. Mehta, J.R. Shepard, Phys. Rev. A 72 (2005) 032728-1-11; O. Chuluunbaatar, A.A. Gusev, M.S. Kaschiev, V.A. Kaschieva, A. Amaya-Tapia, S.Y. Larsen, S.I. Vinitsky, J. Phys. B 39 (2006) 243–269]. For this benchmark model the needed analytical expressions for the potential matrix elements and first-derivative coupling terms, their asymptotics and asymptotics of radial solutions of the boundary problems for coupled differential equations have been produced with help of a MAPLE computer algebra system.

Restrictions: The computer memory requirements depend on:

• (a) the number of differential equations;

• (b) the number and order of finite-elements;

• (c) the total number of hyperradial points; and

• (d) the number of eigensolutions required.

Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see Long Write-Up and listing for details). The user must also supply subroutine POTCAL for evaluating potential matrix elements. The user should supply subroutines ASYMEV (when solving the eigenvalue problem) or ASYMSC (when solving the scattering problem) that evaluate the asymptotics of the radial wave functions at the right boundary point in case of a boundary condition of the third type, respectively.

Running time: The running time depends critically upon:

• (a) the number of differential equations;

• (b) the number and order of finite-elements;

• (c) the total number of hyperradial points on interval [0,ρ_max]; and

• (d) the number of eigensolutions required.

The test run which accompanies this paper took 28.48 s without calculation of matrix potentials on the Intel Pentium IV 2.4 GHz.