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Wick's Theorem

Before we can cast many-electron operators into a normal-ordered form, we must state the generalized Wick's theorem[40, 41].   In mnemonic form, this theorem is

eqnarray1151

where the tex2html_wrap_inline8197 represents a contraction between annihilation and creation operators which will be defined below. In short, this version of Wick's theorem says that given a string of annihilation and creation operators, this may be re-written as the normal-ordered product of the string, plus the normal-ordered product after all single-contractions among operator pairs, plus all double contractions, etc., plus all full contractions.

  A contraction of two annihilation/creation operators allows for the elimination of the operator pair. The general definition of a contraction is

equation1164

where A and B are some creation/annihilation operators. Contractions of annihilation operators together or of creation operators together such as

eqnarray1168

are zero since annihilation and creation operators anti-commute. (Show this.) A contraction in which the left operator is of creation type is

equation1178

If the string is already normal-ordered, which is the case if the right-hand operator is a particle index, then this contraction is zero, since the normal-ordering does nothing to the last term on the RHS. However, if the string isn't normal-ordered, which is the case if the left-hand index is a hole index, then the order of the operators must be reversed, thereby introducing a minus sign

equation1188

By the relations (A.6), this anti-commutator is zero unless i=q. Therefore, this contraction is

equation1199

Now consider the case in which the left operator is of annihilation type is

equation1206

By the same arguments as before, we find that the only non-zero possibility is

equation1216

These results are summarized in Table 1.

   table1266
Tabla: Results of all possible pairwise contractions resulting from the anticommutation relations for annihilation and creation operators (A.6). Only two non-zero contractions exist.

One implication of Wick's theorem is that the reference expectation value of an operator written as a string of annihilation and creation operators is zero unless all operators in the string may be eliminated via contractions:

equation1318

An important extension of this theorem allows us to define contractions between normal-ordered strings of operators. This ``Generalized Wick's Theorem'' is 

eqnarray1334

where the contraction sum runs over only those contractions between operators in different normal-ordered products, since contractions within a normal-ordered string are, by definition, zero. This form of Wick's Theorem will be particularly useful in the construction of the coupled-cluster equations.    


next up previous contents index
Next: The Normal-Ordered Hamiltonian Up: Practical Coupled-Cluster Theory Previous: Normal-Ordered Operators

Emilio San Fabian
Mon Feb 5 10:35:31 WET 2001