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Computer simulations of thermally excited molecules and materials by first principles (TEMM1P)
Start date: Jan 1, 2012, End date: Dec 31, 2015,
With the rapid development of computational sciences and of high-performance computing, first principles computer simulations have become a standard for the simulation of processes in physics, chemistry, biology and materials science. Moreover, the quality of first principles methods, most of all of density-functional theory, reached recently that of experiments, which allows the prediction of new ...
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