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Surface knowledge: toward a predictive theory of materials

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2 Author(s)
Kratzer, Peter ; Fritz-Haber-Inst. der Max-Planck-Gesellschaft, Berlin, Germany ; Scheffler, Matthias

To understand how materials function, we must understand how molecules, from the environment, interact with their surfaces. This article describes new methodologies for studying surface dynamics at the atomic level over a range of time scales. We focus here on advances in this field, specifically, the development of methodologies, that combine the density-functional theory with elasticity theory, thermodynamics, or statistical mechanics

Published in:

Computing in Science & Engineering  (Volume:3 ,  Issue: 6 )