Journal article

Spectral properties from Matsubara Green’s function approach: Application to molecules

  • Schüler, Michael Department of Physics, University of Fribourg, Switzerland
  • Pavlyukh, Y. Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, Germany - Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, Germany
Published in:
  • Physical Review B. - 2018, vol. 97, no. 11, p. 115164
English We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian basis sets, allowing to efficiently compute, among other observables, quasiparticle energies and Dyson orbitals of atoms and molecules. In particular, we challenge the second- order treatment of the Coulomb interaction by benchmarking its accuracy for a well- established test set of small molecules, which includes also systems where the usual Hartree-Fock treatment encounters difficulties. We discuss different schemes how to extract quasiparticle properties and assess their range of applicability. With an accurate solution and compact representation, our method is an ideal starting point to study electron dynamics in time-resolved experiments by the propagation of the Kadanoff-Baym equations
Faculté des sciences et de médecine
Département de Physique
  • English
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