Programs in Physics & Physical Chemistry
|[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.|
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.
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.
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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