next up previous
Next: An application Up: Research interest / own Previous: Cluster Operator Parameterization

Projections

Toggle Background


According to equations (16), (17), (19), (20) and (21) we finally summerize and define our wavefunction as

|$\displaystyle \Psi$$\displaystyle \rangle$ = $\displaystyle \sum_{\mu}^{}$c$\scriptstyle \mu$e$\scriptstyle \hat{T}$($\scriptstyle \mu$)|$\displaystyle \mu$$\displaystyle \rangle$ (21)

and the cluster operator as

$\displaystyle \hat{T}$($\displaystyle \mu$) = $\displaystyle \varphi$(c$\scriptstyle \mu$)$\displaystyle \sum_{{\hat \tau_i(\mu) \in \mathbb{T}_\mu}}^{}$t$\scriptstyle \hat{\tau}_{i}$($\scriptstyle \mu$)|$\scriptstyle \mu$$\scriptstyle \rangle$$\displaystyle \hat{\tau}_{i}^{}$($\displaystyle \mu$). (22)

Inserting equation (22) into the Schrödinger equation we get

$\displaystyle \hat{H}$$\displaystyle \sum_{\mu}^{}$c$\scriptstyle \mu$e$\scriptstyle \hat{T}$($\scriptstyle \mu$)|$\displaystyle \mu$$\displaystyle \rangle$ = E$\displaystyle \sum_{\mu}^{}$c$\scriptstyle \mu$e$\scriptstyle \hat{T}$($\scriptstyle \mu$)|$\displaystyle \mu$$\displaystyle \rangle$. (23)

Projecting equation (24) from the left onto $ \langle$$ \rho$| $ \in$ $ \mathbb {P}$$\scriptstyle \dagger$ $ \cup$ $ \mathbb {Q}$$\scriptstyle \dagger$ we obtain a system of equations linear in the reference coefficients c$\scriptstyle \mu$ and non linear in the amplitudes t| i$\scriptstyle \rangle$

$\displaystyle \sum_{\mu}^{}$c$\scriptstyle \mu$$\displaystyle \langle$$\displaystyle \rho$|($\displaystyle \hat{H}$ - E)e$\scriptstyle \hat{T}$($\scriptstyle \mu$)$\displaystyle \mu$$\displaystyle \rangle$ = 0. (24)

with the additional equation

$\displaystyle \sum_{\mu}^{}$| c$\scriptstyle \mu$|2 = 1 (25)

which collapses to the usual intermediate normalization of single reference coupled cluster theory in case of a one-determinantal reference space. It is possible to prove size consistency for this ansatz [15] although the cluster operator $ \hat{T}$ is not connected. In actual applications [15,16] the ansatz performed very well.
next up previous
Next: An application Up: Research interest / own Previous: Cluster Operator Parameterization
Michael Hanrath 2008-08-13