Bypassing the Kohn-Sham equations with machine learning

Nature Communications

Volumn 8, Issue 1, 2017, Pages

  Brockherde, Felix ^a,b   Vogt, Leslie ^c   Li, Li ^d   Tuckerman, Mark E ^a,c,e,f   Burke, Kieron ^d   Müller, Klaus Robert ^a,g,h  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b MAX PLANCK INSTITUTE OF MICROSTRUCTURE PHYSICS   (Germany)

^c NEW YORK UNIVERSITY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

^e NEW YORK UNIVERSITY   (United States)

^f NEW YORK UNIVERSITY SHANGHAI   (China)

^g Korea University   (South Korea)

^h MAX PLANCK INSTITUTE FOR INFORMATICS   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

MALONALDEHYDE;

COMPUTER; ELECTRON; MACHINE LEARNING; MOLECULAR ANALYSIS;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ENERGY; KOHN SHAM EQUATION; MACHINE LEARNING; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULE; PROTON TRANSPORT;

EID: 85031128428     PISSN: None     EISSN: 20411723     Source Type: Journal    
DOI: 10.1038/s41467-017-00839-3     Document Type: Article

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