Assessing the G0W0Γ0(1) Approach: Beyond G0W0 with Hedin’s Full Second-Order Self-Energy Contribution

Wang, Yanyong; Rinke, Patrick; Ren, Xinguo

doi:10.1021/acs.jctc.1c00488

Cited by 26 publications

(57 citation statements)

References 95 publications

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“…Improvements over GW where found to be substantial, especially for electron affinities and the dependence on the starting point was reduced. 72 Encouraged by these results, we herein follow Grüneis et al 70 and calculate perturbative G3W 2 corrections to the GW self-energy for molecular systems. Throughout, we use a non-interacting Green's function and exclusively consider the statically screened G3W 2 self-energy.…”

Section: Introductionmentioning

confidence: 82%

“…110 Of course, evaluating (8) directly with the Σ GW +G3W 2 self-energy is possible as well as has been done in ref. 72. Due to its much smaller computational cost, all values presented in this work have been obtained using eqs.…”

Section: Theorymentioning

confidence: 99%

“…46 and GW + dynamically screened G3W 2 from ref. 72 (we follow the authors of ref. 72 and denote the method as G 0 W 0 Γ (1) 0 in the following).…”

Section: Organic Acceptor Moleculesmentioning

confidence: 99%

“…72 (we follow the authors of ref. 72 and denote the method as G 0 W 0 Γ (1) 0 in the following). These methods have all been implemented perturbatively and differ in the way the SOX-term is screened (see for example figure 1 in ref.…”

Section: Organic Acceptor Moleculesmentioning

confidence: 99%

“…54 From a pragmatic point of view this is of course convenient, since all of these approximations come with drastically reduced computational cost compared to the rigorous, self-consistent formalism 48 . In a recent study, the GW + G3W 2 self-energy has also been employed by Rinke, Ren and coworkers 72 to ionization potentials and electron affinities of molecules. Rinke, Ren and coworkers used the dynamically (RPA) screened interaction and did not consider any self-consistency in solving Dyson's equation.…”

Section: Introductionmentioning

confidence: 99%

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Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems

Förster,

Visscher

2021

Preprint

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Electron correlation in finite and extended systems is often described in an effective single-particle framework within the GW approximation. Here, we use the statically screened second-order exchange contribution to the self-energy (G3W 2) to calculate a perturbative correction to the GW self-energy. We use this correction to calculate total correlation energies of atoms, relative energies, as well as charged excitations of a wide range of molecular systems. We show that the second-order correction improves correlation energies with respect to the RPA and also improves relative energies for many, but not all considered systems. While the full G3W 2 contribution does not give consistent improvements over GW , taking the average of GW and GW + G3W 2 generally gives excellent results. Improvements over quasiparticle self-consistent GW , which we show to give very accurate charged excitations in small and medium molecules by itself, are only minor. G0W0 quasiparticle energies evaluated with eigenvalue and orbitals from range-separated hybrids, however, are tremendously improved upon: The second-order corrected G0W0 outperforms all existing GW methods for the systems considered herein and also does not come with substantially increased computational cost compared to G0W0 for systems with up to 100 atoms.

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Section: Introductionmentioning

confidence: 82%

Section: Theorymentioning

confidence: 99%

“…46 and GW + dynamically screened G3W 2 from ref. 72 (we follow the authors of ref. 72 and denote the method as G 0 W 0 Γ (1) 0 in the following).…”

Section: Organic Acceptor Moleculesmentioning

confidence: 99%

Section: Organic Acceptor Moleculesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems

Förster,

Visscher

2021

Preprint

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Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses

Lin,

Ren,

Liu

et al. 2023

WIREs Comput Mol Sci

Self Cite

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The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for electronic structure calculations, as they require fewer basis functions compared with other types of basis sets. Moreover, their strict localization allows for easy combination with current linear scaling methods, enabling efficient calculation of large physical systems. In recent years, NAO bases have become increasingly popular in modern electronic structure codes. This article provides a review of the ab initio electronic structure calculations using NAO bases. We begin by introducing basic formalisms of the NAO‐based electronic structure method, including NAO base set generation, self‐consistent calculations, force, and stress calculations. We will then discuss some recent advances in the methods based on the NAO bases, such as real‐time dependent density functional theory (rt‐TDDFT), efficient implementation of hybrid functionals, and other advanced electronic structure methods. Finally, we introduce the ab initio tight‐binding model, which can be generated directly after the self‐consistent calculations. The model allows for efficient calculation of electronic structures, and the associated topological, and optical properties of the systems.This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Computational Materials Science

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The GW approximation: A quantum chemistry perspective

Marie,

Ammar,

Loos

2024

Advances in Quantum Chemistry

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Assessing the G₀W₀Γ₀⁽¹⁾ Approach: Beyond G₀W₀ with Hedin’s Full Second-Order Self-Energy Contribution

Cited by 26 publications

References 95 publications

Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems

Exploring the Statically Screened $G3W2$ Correction to the $GW$ Self-Energy: Charged Excitations and Total Energies of Finite Systems

Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses

The GW approximation: A quantum chemistry perspective

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