We demonstrate how to identify which physical processes dominate the low-energy spectral functions of correlated electron systems. We obtain an unambiguous classification through an analysis of the equation of motion for the electron self-energy in its charge, spin, and particle-particle representations. Our procedure is then employed to clarify the controversial physics responsible for the appearance of the pseudogap in correlated systems. We illustrate our method by examining the attractive and repulsive Hubbard model in two dimensions. In the latter, spin fluctuations are identified as the origin of the pseudogap, and we also explain why d-wave pairing fluctuations play a marginal role in suppressing the low-energy spectral weight, independent of their actual strength.
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http://dx.doi.org/10.1103/PhysRevLett.114.236402 | DOI Listing |
Phys Rev Lett
December 2024
Max Planck Institute for Nuclear Physics, Saupfercheckweg 1, D 69117 Heidelberg, Germany.
Calculations of the two-loop electron self-energy for the 1S Lamb shift are reported, performed to all orders in the nuclear binding strength parameter Zα (where Z is the nuclear charge number and α is the fine structure constant). Our approach allows calculations to be extended to nuclear charges lower than previously possible and improves the numerical accuracy by more than an order of magnitude. Extrapolation of our all-order results to hydrogen yields a result twice as precise as the previously accepted value [E.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Université Paris-Saclay, CEA, Service de recherche en Corrosion et Comportement des Matériaux, SRMP, 91191 Gif-sur-Yvette, France.
Hedin's approximation to the electronic self-energy has been impressively successful in calculating quasiparticle energies, such as ionization potentials, electron affinities, or electronic band structures. The success of this fairly simple approximation has been ascribed to the cancellation of the so-called vertex corrections that go beyond the approximation. This claim is mostly based on past calculations using vertex corrections within the crude local-density approximation.
View Article and Find Full Text PDFJ Chem Phys
December 2024
School of Physics, Trinity College Dublin, Dublin D02 PN40, Ireland.
GW and Bethe-Salpeter equation (BSE) methods are used to calculate energies of excited states of organic molecules in the Quest-3 database [Loos et al., J. Chem.
View Article and Find Full Text PDFPhys Rev Lett
November 2024
Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA.
Quantitative simulation of electronic structure of solids requires treating local and nonlocal electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical mean-field theory that uses noninteracting bath, derives bath representation with general two-particle interactions in a systematically improvable manner. The resulting interacting-bath dynamical embedding theory (ibDET) utilizes an efficient real-axis coupled-cluster solver to compute the self-energy, approaching the full system limit at much reduced cost.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi-Dirac distribution functions, when the grand potential is minimized.
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