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April 8, 2026The Journal of Chemical PhysicsOpen Access

e T 2.0: An efficient open-source molecular electronic structure program

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Authors

SFSarai Dery FolkestadEKEirik F. KjønstadAPAlexander C. Paul

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Overview

This program demonstrates improved electronic structure calculations in molecular systems, suggesting efficiency over established alternatives.

Key Points

  • The research focuses on improving electronic structure calculations with the eT 2.0 program.
  • Introduced a modular design emphasizing performance in electronic structure calculations.
  • Enhanced coupled cluster and density functional theory models are implemented.
  • Added functionality for strong light–matter coupling and potential energy surface exploration.
  • Optimized algorithms for spectroscopic simulations and reduced computational costs.
  • eT 2.0 shows advancements in performance compared to eT 1.0 and other commercial programs.
  • Significant improvements in computational efficiency for high-accuracy molecular gradients.
  • Notable new capabilities in ultraviolet and X-ray regime modeling demonstrated.

Cite This Study

Folkestad et al. (2026) studied this question.

synapsesocial.com/papers/69d5f0d774eaea4b11a7a4dfhttps://doi.org/10.1063/5.0309334
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