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Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids
Materials Science · Submitted 26 Jun 2024
abstract compiled · 2026-09-23 · no language-model review
The authors' main claim In this article, we present the WeakCoupling module of the open-source software package Green, which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism.
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The abstract, sentence by sentence
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the WeakCoupling module of the open-source software package Green, which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism. The code is licensed under the permissive MIT license. We provide self-consistent GW (scGW) and self-consistent second-order Green's function perturbation theory (GF2) solvers, analysis tools, and post-processing methods. This paper summarizes the theoretical methods implemented and provides background, tutorials and practical instructions for running simulations.
background contribution method result interpretation main claim
| # | sentence | role | the authors' own work | states the main conclusion | strength |
|---|---|---|---|---|---|
| s0 | The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. | background 1.00 | 0.04 | 0.04 | asserted 1.00 |
| s1 | In this article, we present the WeakCoupling module of the open-source software package Green, which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism. | contribution 1.00 | 0.92 | 0.30 | asserted 1.00 |
| s2 | The code is licensed under the permissive MIT license. | background 0.60 | 0.37 | 0.03 | asserted 1.00 |
| s3 | We provide self-consistent GW (scGW) and self-consistent second-order Green's function perturbation theory (GF2) solvers, analysis tools, and post-processing methods. | contribution 0.90 | 0.83 | 0.12 | asserted 1.00 |
| s4 | This paper summarizes the theoretical methods implemented and provides background, tutorials and practical instructions for running simulations. | contribution 0.97 | 0.70 | 0.12 | asserted 1.00 |
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Original abstract
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the WeakCoupling module of the open-source software package Green, which implements fully self-consistent diagrammatic weak coupling simulations, capable of dealing with real materials in the finite-temperature formalism. The code is licensed under the permissive MIT license. We provide self-consistent GW (scGW) and self-consistent second-order Green's function perturbation theory (GF2) solvers, analysis tools, and post-processing methods. This paper summarizes the theoretical methods implemented and provides background, tutorials and practical instructions for running simulations.
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SPGLib is a software library for crystal symmetry search [ref] . * ase.
$\texttt{Spglib}$: a software library for crystal symmetry search · Dependencies · 0.96
Cites as background 1 paper
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While traditional methods either smooth data (such as the Maximum Entropy method [ref] ), or possibly violate causality (such as the Padé method [ref] ), recent theoretical progress resulting in the Nevanlinna [ref] , projection-estimation-semidefinite relaxation (PES) [ref] and Prony [ref] methods enables causal, accurate, and systematically improvable continuations.
Minimal Pole Representation and Controlled Analytic Continuation of Matsubara Response Functions · Introduction · 0.86
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