PerspectiveMaterials Science

Simulating Multifunctional Structures

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Science  25 Sep 2009:
Vol. 325, Issue 5948, pp. 1634-1635
DOI: 10.1126/science.1177794

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Electronic devices, sensors, and electromechanical systems are now reaching nanoscale dimensions at which they contain only hundreds of millions to billions of atoms. Developments in materials simulation, driven by algorithmic advances and rapid increases in computer power, now allow systems of tens of millions of atoms to be routinely simulated, while systems of billions of atoms can be simulated on the largest super-computers (1). This is leading to new capabilities in interfacial engineering design, development of nanostructures with prescribed properties, tuning of functionality under typical or extreme conditions, and prototyping of nanostructures in silico.