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research article

Testing Koopmans spectral functionals on the analytically solvable Hooke's atom

Schubert, Yannick
•
Marzari, Nicola  
•
Linscott, Edward  
April 14, 2023
Journal Of Chemical Physics

Koopmans spectral functionals are a class of orbital-density-dependent functionals designed to accurately predict spectroscopic properties. They do so markedly better than their Kohn-Sham density-functional theory counterparts, as demonstrated in earlier works on benchmarks of molecules and bulk systems. This work is a complementary study where-instead of comparing against real, many-electron systems-we test Koopmans spectral functionals on Hooke's atom, a toy two-electron system that has analytical solutions for particular strengths of its harmonic confining potential. As these calculations clearly illustrate, Koopmans spectral functionals do an excellent job of describing Hooke's atom across a range of confining potential strengths. This work also provides broader insights into the features and capabilities of Koopmans spectral functionals more generally. (c) 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

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Type
research article
DOI
10.1063/5.0138610
Web of Science ID

WOS:001031503000009

Author(s)
Schubert, Yannick
Marzari, Nicola  
Linscott, Edward  
Date Issued

2023-04-14

Publisher

AIP Publishing

Published in
Journal Of Chemical Physics
Volume

158

Issue

14

Article Number

144113

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

high-density limit

•

electron correlation

•

greens-function

•

ground-state

•

exchange

•

model

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
August 28, 2023
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/200158
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