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Highlights in theoretical chemistry

A second-order multi-reference quasiparticle-based perturbation theory

Zoltán Rolik, Mihály Kállay

Published Nov 7, 2015• 1 citation
Publisher
DOI
10.1007/978-3-662-49825-5_29

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We develop a multi-reference perturbation theory for electronic structure calculations based on symmetries of the Hamiltonian. The reference Hamiltonian in the symmetry-based perturbation theory (SBPT) is chosen such that it possesses more symmetries than the original Hamiltonian, leading to a larger reduction of computational resources in terms of both the number of configurations in the configuration interaction expansion and the number of required qubits in quantum computing applications. We provide approximate, scalable solutions for the second-order correction, as well as an application to selected configuration interaction. We show that SBPT is an extension of other existing multi-reference perturbation theories and that it can give better results for some molecular systems in a robust way.
We describe an approach to the theory of the Fermi surface based on the renormalization group. A notion of the quasiparticle appears naturally in the theory. The \ensuremath{\beta} function is finite to all orders of the perturbation theory and we compute and discuss it to second order. The normality of the Fermi surface is linked to the repulsivity of the quasiparticle potential; the remarkable cancellations that occur in the \ensuremath{\beta} function lead one to think that a normal Fermi surface can perhaps occur, but only when the interaction between the quasiparticles is repulsive. The approach was first proposed in an earlier paper and we give an improved version of it here referring to the earlier work only to make use of technical estimates derived there.