FERM3D: A finite element R-matrix electron molecule scattering code

FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange, and polarization. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while the exchange term is approximated using a local density functional. A local polarization potential based on density functional theory [C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785] describes the long range attraction to the molecular target induced by the scattering electron. Photoionization calculations are also possible and illustrated in the present work. The generality and simplicity of the approach is important in extending electron-scattering calculations to more complex targets than it is possible with other methods.

Program summary

Title of program:FERM3DCatalogue identifier:ADYL_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYL_v1_0Program obtainable from: CPC Program Library, Queen's University of Belfast, N. IrelandComputer for which the program is designed and others on which it has been tested:Intel Xeon, AMD Opteron 64 bit, Compaq AlphaOperating systems or monitors under which the program has been tested:HP Tru64 Unix v5.1, Red Hat Linux Enterprise 3Programming language used:Fortran 90Memory required to execute with typical data:900 MB (neutral CO₂), 2.3 GB (ionic CO₂), 1.4 GB (benzene)No. of bits in a word:32No. of processors used:1Has the code been vectorized?:NoNo. of lines in distributed program, including test data, etc.:58 383No. of bytes in distributed program, including test data, etc.:561 653Distribution format:tar.gzip fileCPC Program library subprograms used:ADDA, ACDPNature of physical problem:Scattering of an electron from a complex polyatomic molecular target.Method of solution:Solution of a partial differential equation using a finite element basis, and direct sparse linear solvers.Restrictions on the complexity of the problem:Memory constraints.Typical running time:2 hours.Unusual features of the program:

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very extensive use of memory,

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requires installation of Lapack, Blas, a direct sparse solver library (SuperLU, freely available, or Pardiso, which requires a license, but is free of charge for academic use), and optionally the Cernlib and Arpack libraries, freely available,

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requires input from quantum chemistry programs (Gaussian, Molpro or PC Gamess).

     

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