dorsal/arxiv
View SchemaFERM3D: A finite element R-matrix electron molecule scattering code
| Authors | Stefano Tonzani |
|---|---|
| Categories | |
| ArXiv ID | physics/0607062 |
| URL | https://arxiv.org/abs/physics/0607062 |
| DOI | 10.1016/j.cpc.2006.08.006 |
Abstract
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 polarisation. The electrostatic term can be extracted directly from ab initio codes ({\sc{GAUSSIAN 98}} in the work described here), while the exchange term is approximated using a local density functional. A local polarisation potential based on density functional theory [C. Lee, W. Yang and R. G. Parr, {Phys. Rev. B} {37}, (1988) 785] describes the long range attraction to the molecular target induced by the scattering electron. Photoionisation 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.
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"abstract": "FERM3D is a three-dimensional finite element program, for the elastic\nscattering of a low energy electron from a general polyatomic molecule, which\nis converted to a potential scattering problem. The code is based on tricubic\npolynomials in spherical coordinates. The electron-molecule interaction is\ntreated as a sum of three terms: electrostatic, exchange. and polarisation. The\nelectrostatic term can be extracted directly from ab initio codes\n({\\sc{GAUSSIAN 98}} in the work described here), while the exchange term is\napproximated using a local density functional. A local polarisation potential\nbased on density functional theory [C. Lee, W. Yang and R. G. Parr, {Phys. Rev.\nB} {37}, (1988) 785] describes the long range attraction to the molecular\ntarget induced by the scattering electron. Photoionisation calculations are\nalso possible and illustrated in the present work. The generality and\nsimplicity of the approach is important in extending electron-scattering\ncalculations to more complex targets than it is possible with other methods.",
"arxiv_id": "physics/0607062",
"authors": [
"Stefano Tonzani"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"doi": "10.1016/j.cpc.2006.08.006",
"title": "FERM3D: A finite element R-matrix electron molecule scattering code",
"url": "https://arxiv.org/abs/physics/0607062"
},
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