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Normal-Ordered Operators

As discussed in appendix A many-electron operators are often conveniently expressed in terms of annihilation and creation operators -- that is, in second quantization.   We can go further with this, however, by introducing the concept of a normal-ordered second-quantized operator in the particle-hole formalism. Normal-ordered forms of the Hamiltonian and the cluster operators make algebraic (and diagrammatic) analysis of the coupled-cluster equations a much simpler task.  

A normal-ordered product of annihilation and creation operators is one in which all annihilation operators lie to the right of all creation operators; any such product may be expressed in normal-ordered form using the anti-commutation relations given in appendix A.   This is a useful form because a normal-ordered product gives a zero result when applied to the true vacuum state, tex2html_wrap_inline8177 (i.e. a state containing no electrons), if the string contains any annihilation operators. However, we can see from the CC equations (3.7) and (3.8) that the operators used in CC theory ( tex2html_wrap_inline8101 and tex2html_wrap_inline8085 ) are applied, not to the true vacuum, but to the reference wavefunction, tex2html_wrap_inline8079 .gif Thus, a zero result is obtained only when those annihilation operators corresponding to states unoccupied in the reference (which we will hereafter refer to as ``particle'' states) or creation operators corresponding to states occupied in the reference (which we will hereafter refer to as ``hole'' states) are applied to tex2html_wrap_inline8079 . Therefore, in the ``particle-hole'' formalism,   normal-ordering of a string of annihilation and creation operators means that all particle-creation (a) and all hole-annihilation ( tex2html_wrap_inline8189 ) operators lie to the right of (i.e. are applied before) all particle-annihilation ( tex2html_wrap_inline8191 ) and hole-creation (i) operators.gif For example, given the string of operators

equation1083

the normal-ordered form of this string is

equation1092

where the tex2html_wrap_inline8195 denote the normal-ordering. The sign arises due to the anti-commutation relations among annihilation and creation operators (A.6). The reason for this definition will become apparent in subsequent discussions.


next up previous contents index
Next: Wick's Theorem Up: Practical Coupled-Cluster Theory Previous: Practical Coupled-Cluster Theory

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