Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery

Physical Review X

Volumn 5, Issue 1, 2015, Pages

  Agapito, Luis ^a,b   Curtarolo, Stefano ^b   Nardelli, Marco Buongiorno ^a,b  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b DUKE UNIVERSITY   (United States)

Author keywords

Computational physics; Condensed matter physics; Materials science

Indexed keywords

BAND STRUCTURE; COMPUTATION THEORY; CONDENSED MATTER PHYSICS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; MANGANESE OXIDE; MATERIALS SCIENCE; QUANTUM THEORY; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ACCURATE PREDICTION; COMPUTATIONAL EXPENSE; COMPUTATIONAL PHYSICS; DENSITY FUNCTIONALS; ELECTRONIC BAND STRUCTURE; FIRST-PRINCIPLES STUDY; PREDICTIVE CAPABILITIES; TRANSITION-METAL OXIDES;

MATERIALS PROPERTIES;

EID: 84961288591     PISSN: None     EISSN: 21603308     Source Type: Journal    
DOI: 10.1103/PhysRevX.5.011006     Document Type: Article

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