Enhancement of DFT-calculations at petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations

Computer Physics Communications

Volumn 184, Issue 8, 2013, Pages 1827-1833

  Varini, Nicola ^a,b,c   Ceresoli, Davide ^d   Martin Samos, Layla ^e,h   Girotto, Ivan ^a,f   Cavazzoni, Carlo ^g  

^a NATIONAL UNIVERSITY OF IRELAND   (Ireland)

^b Western Australian Interactive Virtual Environments Centre   (Australia)

^c CURTIN UNIVERSITY   (Australia)

^d UNIVERSITY OF MILAN   (Italy)

^e IOM CNR LABORATORIO TASC   (Italy)

^f ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^g CINECA   (Italy)

^h UNIVERSITY OF NOVA GORICA   (Slovenia)

Author keywords

Car Parrinello; Exact exchange; k points; NMR; Parallelization; Plane waves DFT

Indexed keywords

CAR-PARRINELLO; EXACT EXCHANGE; K-POINTS; PARALLELIZATIONS; PLANE WAVE;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; SILICA; SOLID STATE PHYSICS; SUPERCOMPUTERS;

NUCLEAR MAGNETIC RESONANCE;

EID: 84877721253     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.03.003     Document Type: Article

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