Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aejl_v1_0.tar.gz(1055 Kbytes)|
|Manuscript Title: SNEG - Mathematica package for symbolic calculations with second-quantization-operator expressions|
|Authors: Rok Zitko|
|Program title: SNEG|
|Catalogue identifier: AEJL_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 182(2011)2259|
|Programming language: Mathematica.|
|Computer: Any computer which runs Mathematica.|
|Operating system: Any OS which runs Mathematica.|
|RAM: Problem dependent|
|Keywords: Second quantization, Non-commuting operators, Commutators, Wick's theorem, Dirac bra-ket notation.|
|PACS: 31.15.-p, 07.05.Bx, 03.70.+k, 01.50.H-.|
|Classification: 2.9, 5, 6.2.|
Nature of problem:
Manipulation of expressions involving second quantization operators and other non-commuting objects. Calculation of commutators, anticommutators, expectation values. Generation of matrix representations of the Hamiltonians expressed in the second quantization language.
Automatic reordering of operator strings in some well specified canonical order; (anti)commutation rules are used where needed. States may be represented in occupation-number representation. Dirac bra-ket notation may be intermixed with non-commuting operator expressions.
For very long operator strings, the brute-force automatic reordering becomes slow, but it can be turned off. In such cases, the expectation values may still be evaluated using Wick's theorem.
SNEG provides the natural notation of second-quantization operators (dagger for creation operators, etc.) when used interactively using the Mathematica notebook interface.
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