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[Licence| Download | New Version Template] adxj_v1_0.tar.gz(100 Kbytes)
Manuscript Title: Analytic exchange integral for coupled cluster theory in the homogeneous electron gas
Authors: Claudine Gutlé
Program title: qexm2em1
Catalogue identifier: ADXJ_v1_0
Distribution 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.

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.