Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory

DOI10.1140/EPJB/E2018-90279-1zbMATH Open1515.82049arXiv1804.09921OpenAlexW3099673643WikidataQ109746426 ScholiaQ109746426MaRDI QIDQ6108564FDOQ6108564

Anna-Maija Uimonen, Robert van Leeuwen, Klaas J. H. Giesbertz

Publication date: 26 July 2023

Published in: The European Physical Journal B. Condensed Matter and Complex Systems (Search for Journal in Brave)

Abstract: We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $Omega[mathbfG]$ regarded as variational functional of the Green's function $G$ based on diagrammatic many-body perturbation theory and for which we consider either the Klein or Luttinger-Ward form. By restricting the input Green's function to be one-to-one related to a set on one-particle reduced density matrices (1RDM) this functional becomes a functional of the 1RDM. To establish the one-to-one mapping we use that, at any finite temperature and for a given 1RDM $mathbfgamma$ in a finite basis, there exists a non-interacting system with a spatially non-local potential $v[mathbfgamma]$ which reproduces the given 1RDM. The corresponding set of non-interacting Green's functions defines the variational domain of the functional $Omega$. In the zero temperature limit we obtain an energy functional $E[mathbfgamma]$ which by minimisation yields an approximate ground state 1RDM and energy. As an application of the formalism we use the Klein and Luttinger-Ward functionals in the GW-approximation compute the binding curve of a model hydrogen molecule using an extended Hubbard Hamiltonian. We compare further to the case in which we evaluate the functionals on a Hartree-Fock and a Kohn-Sham Green's function. We find that the Luttinger-Ward version of the functionals performs the best and is able to reproduce energies close to the GW energy which corresponds to the stationary point.

Full work available at URL: https://arxiv.org/abs/1804.09921

Mathematics Subject Classification ID

Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20)

Cites Work

• Conservation Laws and Correlation Functions
• Title not available (Why is that?)
• Ground-State Energy of a Many-Fermion System. II
• Self-Consistent Approximations in Many-Body Systems
• Preface
• The Normal State of the Hydrogen Molecule

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