BigDFT code makes front-page news

BigDFT, an open-source code used to simulate solids and molecules, has made front-page news in two chemistry journals in the space of a few weeks. INAC_Sim team, which has been developing the code for years, should be proud: in 2015 the team demonstrated the robustness of a system simulation at 30,000 atoms and plans to achieve 50,000 atoms this year.
The code simulates large systems with state-of-the-art precision and linear scaling of calculation time. Competing codes require cubic scaling, which means that calculation times are eight times longer for systems twice as large. In the coming years the researchers plan to use the code to simulate DNA in water, molecular films in OLEDs, and gas-phase molecules.
 

Contact: thierry.deutsch@cea.fr

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