Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

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

zbMATH Keywords

optimizationdensity functional theoryelectronic structureunitary transformationexponential transform

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Unnamed Item
• The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
• New algebraic formulation of density functional calculation
• A New Scaling and Squaring Algorithm for the Matrix Exponential
• The Geometry of Algorithms with Orthogonality Constraints
• Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later
• Convergence Conditions for Ascent Methods
• Convergence Conditions for Ascent Methods. II: Some Corrections