Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Computer Physics Communications

Volumn 187, Issue , 2015, Pages 120-129

  Del Ben, Mauro ^a   Schütt, Ole ^b   Wentz, Tim ^c   Messmer, Peter ^d   Hutter, Jürg ^a   Vandevondele, Joost ^b  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b ETH ZURICH   (Switzerland)

^c CRAY INC   (United States)

^d NVIDIA   (United States)

Author keywords

CP2K; Density functional theory; DFT; Monte Carlo; Random phase approximation; RPA

Indexed keywords

APPROXIMATION ALGORITHMS; LINEAR ALGEBRA; MOLECULAR DYNAMICS; MONTE CARLO METHODS; PROGRAM PROCESSORS;

CONDENSED PHASE; CORRELATED ELECTRONS; CP2K; GPU ACCELERATIONS; MOLECULAR DYNAMICS SIMULATIONS; RANDOM PHASE APPROXIMATIONS; SIMULATION PACKAGES; TIME-TO-SOLUTION;

DENSITY FUNCTIONAL THEORY;

EID: 84919667620     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2014.10.021     Document Type: Article

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