Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Symbolic computation of the Hartree-Fock energy from a chiral EFT three-nucleon interaction at N^{2}LO | ||

Authors: B. Gebremariam, S. K. Bogner, T. Duguet | ||

Program title: SymbHFNNN | ||

Catalogue identifier: AEGC_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 181(2010)1167 | ||

Programming language: Mathematica 7.1. | ||

Computer: Any computer running Mathematica 6.0 and later versions. | ||

Operating system: Windows Xp, Linux/Unix. | ||

RAM: 256 Mb | ||

Keywords: three-nucleon interaction, Symbolic Hartree-Fock, Symbolic Density matrix expansion. | ||

PACS: 02.30.GP, 02.60.Jh. | ||

Classification: 5, 17.16, 17.22. | ||

Nature of problem:The calculation of the HF energy from the chiral EFT three-nucleon interaction at N ^{2}LO involves tremendous spin-isospin algebra. The problem is compounded by the need to eventually obtain a quasi-local approximation to the HF energy, which requires the HF energy to be expressed in terms of scalar/vector-isoscalar/isovector parts of the one-body density matrix. The Mathematica notebooks discussed in this paper solve the latter issue. | ||

Solution method:The HF energy from the chiral EFT three-nucleon interaction at N ^{2}LO is cast into a form suitable for an automatic simplication of the spin-isospin traces. Several Mathematica functions and symbolic manipulation techniques are used to obtain the result in terms of the scalar/vector-isoscalar/isovector parts of the one-body density matrix. | ||

Running time:Several hours |

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