National Institute for Materials Science (NIMS)

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National Institute for Materials Science (NIMS) articles

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Supercomputers run 30,000 atom first-principles simulation

Supercomputers run 30,000 atom first-principles simulation
Matter is composed of large numbers of atoms, and its physical properties are determined by the nature of the complex forces between atoms and electrons. Theoreticians use quantum mechanics to calculate the forces between atoms and the behaviour of electrons in atoms. Specifically, the quantum mechanics-based first-principles simulation is a powerful technique widely used to elucidate diverse properties of matter and materials on the atomic scale.
30th March 2015


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