next up previous
Next: The Ansatz Up: Coupled Cluster Methods (CC) Previous: Coupled Cluster Methods (CC)

Introduction

Toggle Background


The CI methods converge very slowly to the exact result. This is related to the fact that they do not contain arbitrary high substitution levels. Of course, considering arbitrary high levels one would end up with full CI. However, the coefficients of the individual substitution levels show a certain structure: Coefficients of higher substitution levels may be approximately expressed by coefficients of lower substitution levels. Consider two coinciding substitutions. If these two coinciding substitutions are statistically independent (non-interacting fragments) the coefficient is given exactly by the product of the individual substitutions. If the two fragments do interact the product form is no longer exact but it is usually still a very good approximation. Exactly this product form of the coefficients of the wavefunction expansion is assembled by coupled cluster methods. In other words: CI spends a lot of effort on calculating the coefficients of higher substitution levels while coupled cluster incorporates a very good guess for the coefficients of the higher substitution levels by means of the product form. One may say that coupled cluster collects "pure" correlation effects at each substitution level while CI additionally has to collect a lot of redundancy. Since the "pure" correlation effects at high substitution levels usually decrease rapidly the coupled cluster ansatz turns out to be very efficient at describing dynamical correlation effects. However, there is a price one has to pay: The generalization of the coupled cluster method to include static correlation (multi-refence ansatz) is no longer trivial as for the CI methods.


Subsections
next up previous
Next: The Ansatz Up: Coupled Cluster Methods (CC) Previous: Coupled Cluster Methods (CC)
Michael Hanrath 2008-08-13