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Diagrammatic methods for the ground state: full CI, coupled cluster and simplified variants
Georg Kresse
University of Vienna, Faculty of Physics and Center for Computational Materials Science
Tue, Nov. 05th 2013, 10:30-12:00
Amphi. Carnot, École Polytechnique, Palaiseau,

The properties of all materials arise largely from the quantum mechanics of their constituent electrons under the influence of the electric field of the nuclei. The solution of the underlying many-electron Schrödinger equation is a ‘non-polynomial hard’ problem, owing to the complex interplay of kinetic energy, electron–electron repulsion and the Pauli exclusion principle. The dominant computational method for describing such systems has been density functional theory, although the accuracy of this method is not well established for materials under i.e. extreme conditions.

Quantum-chemical methods—based on an explicit ansatz for the many-electron wavefunctions and, hence, potentially more accurate—have not been fully explored in the solid state owing to their computational complexity, which ranges from strongly exponential to high-order polynomial in system size. Here the application of an exact technique, full configuration interaction quantum Monte Carlo to a variety of real solids, is reported providing for the first time reference many-electron energies that are used to rigorously benchmark the standard hierarchy of quantum-chemical techniques, up to the ‘gold standard’ coupled-cluster ansatz, including single, double and perturbative triple particle–hole excitation operators [1]. We show the errors in cohesive energies predicted by this method to be small, indicating the potential of this computationally polynomial scaling technique to tackle current solid-state problems.

The talk will focus in particular on an introduction to coupled cluster calculations, emphasizing the underlying principles and their relation to Green's function techniques. Simplified approximations are also briefly discussed and an outlook on future developments is given.

 

[1] Towards an exact description of electronic wavefunctions in real solids',
George H. Booth, Andreas Grüneis, Georg Kresse, and Ali Alavi, Nature 493, 365-370 (2013).

Contact : Martine SOYER

 

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