Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Paolo Carloni
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...
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