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Molecular Physics

Propagators and their implications

Yngve Öhrn, Jan Linderberg

Published Sep 16, 2010• 4 citations
Publisher

Abstract

Nearly fifty years of collaboration on the development of formulations of the many-electron theory for molecular, atomic and condensed matter in terms of propagators is surveyed.
DOI
10.1080/00268976.2010.513342

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A central challenge of physics is the computation of strongly correlated quantum systems. The past ten years have witnessed the development and application of the variational calculation of the two-electron reduced density matrix (2-RDM) without the wave function. In this Letter we present an orders-of-magnitude improvement in the accuracy of 2-RDM calculations without an increase in their computational cost. The advance is based on a low-rank, dual formulation of an important constraint on the 2-RDM, the T2 condition. Calculations are presented for metallic chains and a cadmium-selenide dimer. The low-scaling T2 condition will have significant applications in atomic and molecular, condensed-matter, and nuclear physics.