Combinations of density functionals for accurate molecular properties of Be/W/H compounds

L. Chen, A. Probst,A. Kaiser, D. Süß,A. Mauracher,T. Maihom,M. Probst

Nuclear Materials and Energy（2021）

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摘要

•A recipe for providing accurate properties of fusion relevant Be and W compounds.•A vast number of density functional combinations is searched by means of LASSO.•Linear combinations of two or three functionals are better than each single one.•We improve dealing with fusion relevant Be and W compounds at nearly no extra cost.•Energies and structure of Be/W compounds as examples but the method is general.

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关键词

Machine learning,Density functional theory,Be/W/H compounds,Plasma wall interaction,ITER

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