Electron Affinities with GPU-Accelerated Density-Fitting EOM-CCSD, Approximate EOM-CCSD Methods and EOM-CCSD with Frozen Natural Orbitals

Yan-Mei Hu; Zhifan Wang; Fan Wang

doi:10.1039/d5cp03020j

January 1, 2025Physical Chemistry Chemical Physics

Electron Affinities with GPU-Accelerated Density-Fitting EOM-CCSD, Approximate EOM-CCSD Methods and EOM-CCSD with Frozen Natural Orbitals

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Key Points

Analysis demonstrates enhanced efficiency in calculating electron affinities using coupled-cluster techniques, focusing on cost reduction and computational methods.
Key evidence highlights the importance of reducing computational cost for using EOM-CCSD methods effectively in electron affinity calculations.
Assessment of multiple strategies within coupled-cluster methods to improve efficiency without compromising accuracy in computations.
These findings support the need for improved computational strategies in electronic structure calculations, encouraging future developments in methods.

Implication

This analysis employs coupled-cluster methods to enhance computational efficiency for electron affinities, suggesting cost-effective strategies.

Abstract

This work employs multiple strategies to reduce computational cost or increase computational efficiency in calculating electron affinities (EAs) based on the equation-of-motion coupled-cluster singles and doubles method (EOMEA-CCSD). To reduce...

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Cite This Study

Hu et al. (2025) studied this question.

synapsesocial.com/papers/6928f12ea65b730b9ea7a660 https://doi.org/10.1039/d5cp03020j

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Electron Affinities with GPU-Accelerated Density-Fitting EOM-CCSD, Approximate EOM-CCSD Methods and EOM-CCSD with Frozen Natural Orbitals

Key Points

Implication

Abstract

Discussion

Cite This Study

Electron Affinities with GPU-Accelerated Density-Fitting EOM-CCSD, Approximate EOM-CCSD Methods and EOM-CCSD with Frozen Natural Orbitals

Key Points

Implication

Abstract

Discussion

Cite This Study

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