Reinhold Schneider:

Analysis of the projected coupled cluster method in electronic structure calculation

The electronic Schrödinger equation plays a fundamental role in molcular physics. It describes the stationary nonrelativistic quantum mechanical behaviour of an N electron system in the electric field generated by the nuclei. The Coupled Cluster Method has been developed for the numerical computation of the ground state energy and wave function. It provides a powerful tool for high accuracy electronic structure calculations.

The present paper aims to provide a convergence analysis of this method. Under additional assumptions quasi-optimal convergence of the projected coupled cluster solution to the full CI solution and also to the exact wave function can be shown in the Sobolev H¹ norm. The error of the ground state energy computation is obtained by an Aubin Nitsche type approach.

Mail an Jens Burmeister

[Thu Feb 19 18:56:37 2009]

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