Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

[Licence| Download | New Version Template] adxj_v1_0.tar.gz(100 Kbytes) | ||
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Manuscript Title: Analytic exchange integral for coupled cluster theory in the
homogeneous electron gas | ||

Authors: Claudine Gutlé | ||

Program title: qexm2em1 | ||

Catalogue identifier: ADXJ_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 174(2006)836 | ||

Programming language: Mathematica 4.0 (due to versions incompatibility the program does not work with more recent versions like Mathematica 5.1). | ||

Computer: Created using a PC, but can be run on UNIX machines. | ||

Operating system: Linux. | ||

RAM: 151 Mb | ||

Keywords: electron gas, analytic integrals, exchange diagrams, correlation energy. | ||

PACS: 71.10Ca. | ||

Classification: 5. | ||

Nature of problem:The program gives an analytical derivation of a six-dimensional exchange integral involved in the calculation of the correlation energy of the electron gas. | ||

Solution method:Changes of variables were gradually introduced in order to decrease the dimensionality of the integral, and eventually an analytical expression was obtained. | ||

Restrictions:The present version of the program has been designed only for calculating only one integral. Though, the method can be used for other cylindrically-symmetric integrals. | ||

Running time:file formula.nb less than 1s; qexm2em1.nb: 02mn 02s; qexm2em1qinf2AA.nb: 09mn 42s; qexm2em1qinf2BB.nb: 08mn 05s; qexm2em1qinf2AB.nb: 00mn 43s; qexm2em1qsup2.nb: 23mn 26s on 1 GHz machine. |

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