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The continuous Coupled Cluster formulation for the electronic Schrödinger equation

Thorsten Rohwedder — 2013

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

Nowadays, the Coupled Cluster (CC) method is the probably most widely used high precision method for the solution of the main equation of electronic structure calculation, the . Traditionally, the equations of CC are formulated as a nonlinear approximation of a Galerkin solution of the electronic Schrödinger equation, within a given discrete subspace. Unfortunately, this concept prohibits the direct application of concepts of nonlinear numerical analysis to obtain existence and uniqueness results...

Error estimates for the Coupled Cluster method

Thorsten Rohwedder;  Reinhold Schneider — 2013

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

The Coupled Cluster (CC) method is a widely used and highly successful high precision method for the solution of the , with its practical convergence properties being similar to that of a corresponding Galerkin (CI) scheme. This behaviour has for the discrete CC method been analyzed with respect to the discrete Galerkin solution (the “full-CI-limit”) in [Schneider, 2009]. Recently, we globalized the CC formulation to the full continuous space, giving a root equation for an infinite dimensional,...

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