Capturing intensive and extensive DFT/TDDFT molecular properties with machine learning

Pronobis, W; Schutt, KT; Tkatchenko, A; Muller, KR

Tkatchenko, A (reprint author), Univ Luxembourg, Phys & Mat Sci Res Unit, L-1511 Luxembourg, Luxembourg.

EUROPEAN PHYSICAL JOURNAL B, 2018; 91 (8):

Abstract

Machine learning has been successfully applied to the prediction of chemical properties of small organic molecules such as energies or polarizabilitie......

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