Enabling of Quantum ESPRESSO to Petascale Scientific Challenges
نویسندگان
چکیده
In this paper we present development work carried out on Quantum ESPRESSO [1] software package within PRACE-1IP. We describe the different activities performed to enable the Quantum ESPRESSO user community to challenge frontiers of science running extreme computing simulation on European Tier-0 system of current and next generation. There main sections are described: 1) the improvement of parallelization efficiency on two DTF-based applications: Nuclear Magnetic Resonance (NMR) and EXact-eXchange (EXX) calculation; 2) introduction of innovative van der Waals interaction at the ab-initio level; 3) porting of PWscf code to hybrid system equipped with NVIDIA GPU technology. Application Code: Quantum ESPRESSO
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