From full dynamic to pure static: A family of <i>GW</i> -based approximations

We introduce a systematic hierarchy of one-body Green's function methods derived from the GW approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson formulation, we generate a family of approximations that interpolates between the standard GW approximation and purely static effective single-particle Hamiltonians. This framework enables a controlled investigation of the role of dynamical effects and particle-hole coupling in the description of ionization potentials. Within this unified formalism, the hole and particle branches can be selectively decoupled through downfolding strategies into reduced one-particle spaces. By benchmarking the different members of this hierarchy on molecular ionization energies, we assess their accuracy, numerical robustness, and algorithmic complexity. We demonstrate that consistently derived partially static schemes can yield reliable quasiparticle energies while significantly simplifying the underlying eigenvalue problem. We further introduce a novel static Hermitian self-energy obtained as the static limit of this hierarchy. Despite its conceptually distinct origin, it produces results remarkably close to those of qsGW, thereby providing an alternative static route toward partial self-consistency.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-07-16
DOI
https://doi.org/10.1063/5.0338355
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
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article

From full dynamic to pure static: A family of GW -based approximations

Pierre‐François Loos, Johannes Tölle
The Journal of Chemical Physics
Advanced Chemical Physics Studies
article

From full dynamic to pure static: A family of GW -based approximations

Pierre‐François Loos, Johannes Tölle
article en

Abstract

We introduce a systematic hierarchy of one-body Green's function methods derived from the GW approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson formulation, we generate a family of approximations that interpolates between the standard GW approximation and purely static effective single-particle Hamiltonians. This framework enables a controlled investigation of the role of dynamical effects and particle-hole coupling in the description of ionization potentials. Within this unified formalism, the hole and particle branches can be selectively decoupled through downfolding strategies into reduced one-particle spaces. By benchmarking the different members of this hierarchy on molecular ionization energies, we assess their accuracy, numerical robustness, and algorithmic complexity. We demonstrate that consistently derived partially static schemes can yield reliable quasiparticle energies while significantly simplifying the underlying eigenvalue problem. We further introduce a novel static Hermitian self-energy obtained as the static limit of this hierarchy. Despite its conceptually distinct origin, it produces results remarkably close to those of qsGW, thereby providing an alternative static route toward partial self-consistency.

The Journal of Chemical PhysicsVol. 165(3)
Centre National de la Recherche Scientifique (FR), Universität Hamburg (DE), Université Fédérale de Toulouse Midi-Pyrénées (FR), Laboratoire de Chimie et Physique Quantiques (FR), HAW Hamburg (DE)
Fonds der Chemischen Industrie, Deutsche Forschungsgemeinschaft, H2020 European Research Council
Affordable and clean energy
Openalex Percentile: Top 10%
Advanced Chemical Physics Studies
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