Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory
Abstract
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Furthermore, our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.
- Authors:
-
- Univ. of Michigan, Ann Arbor, MI (United States)
- Publication Date:
- Research Org.:
- Univ. of Michigan, Ann Arbor, MI (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1843744
- Grant/Contract Number:
- SC0010381
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 140; Journal Issue: 24; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Full configuration interaction; Density-matrix; Many body problems; Fourier analysis; Ab-initio methods; Perturbation theory; Dyson-Schwinger equation; Correlation energy; Crystal lattices; Coupled-cluster methods
Citation Formats
Phillips, Jordan J., and Zgid, Dominika. Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory. United States: N. p., 2014.
Web. doi:10.1063/1.4884951.
Phillips, Jordan J., & Zgid, Dominika. Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory. United States. https://doi.org/10.1063/1.4884951
Phillips, Jordan J., and Zgid, Dominika. Wed .
"Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory". United States. https://doi.org/10.1063/1.4884951. https://www.osti.gov/servlets/purl/1843744.
@article{osti_1843744,
title = {Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory},
author = {Phillips, Jordan J. and Zgid, Dominika},
abstractNote = {We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix form in an atomic orbital basis, where the Green's function and self-energy are built on the imaginary frequency and imaginary time domain, respectively, and fast Fourier transform is used to efficiently transform these quantities as needed. We apply this method to several archetypical examples of strong correlation, such as a H32 finite lattice that displays a highly multireference electronic ground state even at equilibrium lattice spacing. In all cases, GF2 gives a physically meaningful description of the metal to insulator transition in these systems, without resorting to spin-symmetry breaking. Furthermore, our results show that self-consistent Green's function many-body theory offers a viable route to describing strong correlations while remaining within a computationally tractable single-particle formalism.},
doi = {10.1063/1.4884951},
journal = {Journal of Chemical Physics},
number = 24,
volume = 140,
place = {United States},
year = {Wed Jun 25 00:00:00 EDT 2014},
month = {Wed Jun 25 00:00:00 EDT 2014}
}
Web of Science
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