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arXiv · 2009.04326

Large coupling-strength expansion of the M{\o}ller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms

Timothy J. Daas·Juri Grossi·Stefan Vuckovic·Ziad H. Musslimani·Derk P. Kooi·Michael Seidl·Klaas J. H. Giesbertz·Paola Gori-Giorgi
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Abstract

We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the spin-polarized and the spin-unpolarized case, reporting numerical and analytical results. In particular, we derive an asymptotic equation that turns out to have simple analytical solutions for certain channels. The asymptotic H atom solution for the spin-unpolarized case is then shown to be variationally optimal for the many-electron spin-restricted closed-shell case, providing expressions for the large coupling-strength density functionals up to the third leading order. We also analyze the H2 molecule and the uniform electron gas.

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Timothy J. Daas, Juri Grossi, Stefan Vuckovic, Ziad H. Musslimani, Derk P. Kooi, Michael Seidl, Klaas J. H. Giesbertz, Paola Gori-Giorgi. 2020-09-09. Large coupling-strength expansion of the M{\o}ller-Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms. https://doi.org/10.1063/5.0029084

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