Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials
 
research article

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Chiarotti, Tommaso  
•
Marzari, Nicola  
•
Ferretti, Andrea
March 29, 2022
Physical Review Research

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel treatment for the frequency dependence, introducing an algorithmic inversion method that can be applied to dynamical potentials expanded as sum over poles. This approach allows for an exact solution of Dyson-like equations at all frequencies via a mapping to a matrix diagonalization, and provides simultaneously frequency-dependent (spectral) and frequency-integrated (thermodynamic) properties of the Dyson-inverted propagators. The transformation to a sum over poles is performed introducing nth order generalized Lorentzians as an improved basis set to represent the spectral function of a propagator. Numerical results for the homogeneous electron gas at the G(0)W(0) level are provided to argue for the accuracy and efficiency of such unified approach.

  • Details
  • Metrics
Type
research article
DOI
10.1103/PhysRevResearch.4.013242
Web of Science ID

WOS:000779840900006

Author(s)
Chiarotti, Tommaso  
Marzari, Nicola  
Ferretti, Andrea
Date Issued

2022-03-29

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Research
Volume

4

Issue

1

Article Number

013242

Subjects

Physics, Multidisciplinary

•

Physics

•

single-particle spectrum

•

degenerate electron-gas

•

maximum-entropy method

•

space-time method

•

gw self-energy

•

analytic continuation

•

limit

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
April 25, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/187305
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés