VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

Computer Physics Communications

Volumn 183, Issue 7, 2012, Pages 1422-1426

  Hutchinson, M ^a   Widom, M ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

Boron; Exact exchange; Hybrid functional

Indexed keywords

ELECTRONIC DENSITY; ELECTRONIC STRUCTURE CALCULATIONS; EXACT EXCHANGE; FIRST-PRINCIPLES; GENERAL PURPOSE; GRAPHICAL PROCESSING UNIT (GPUS); HYBRID FUNCTIONAL; LATTICE STABILITY; LOW TEMPERATURES; MATRIX OPERATIONS; ORDERS OF MAGNITUDE; PARTIAL OCCUPATION; PERFORMANCE BOTTLENECKS; PROCESSING SPEED; RHOMBOHEDRAL STRUCTURES; SYMMETRY-BREAKING;

CALCULATIONS; ELECTRONIC STRUCTURE; FOURIER TRANSFORMS; PROGRAM PROCESSORS;

BORON;

EID: 84858159097     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2012.02.017     Document Type: Article

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