Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems
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Publication:6098548
DOI10.1016/j.cpc.2021.108047arXiv2101.12597OpenAlexW3128623744WikidataQ115578029 ScholiaQ115578029MaRDI QIDQ6098548
Tejs Vegge, Aleksei Vladimirovich Ivanov, Hannes Jónsson, Elvar Ö. Jónsson
Publication date: 14 June 2023
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/2101.12597
optimizationdensity functional theoryelectronic structureunitary transformationexponential transform
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