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New technique allows simulation of noncrystalline materials
Date:6/22/2012

CAMBRIDGE, Mass. -- A multidisciplinary team of researchers at MIT and in Spain has found a new mathematical approach to simulating the electronic behavior of noncrystalline materials, which may eventually play an important part in new devices including solar cells, organic LED lights and printable, flexible electronic circuits.

The new method uses a mathematical technique that has not previously been applied in physics or chemistry. Even though the method uses approximations rather than exact solutions, the resulting predictions turn out to match the actual electronic properties of noncrystalline materials with great precision, the researchers say. The research is being reported in the journal Physical Review Letters, published June 29.

Jiahao Chen, a postdoc in MIT's Department of Chemistry and lead author of the report, says that finding this novel approach to simulating the electronic properties of "disordered materials" those that lack an orderly crystal structure involved a team of physicists, chemists, mathematicians at MIT and a computer scientist at the Universidad Autnoma de Madrid. The work was funded by a grant from the National Science Foundation aimed specifically at fostering interdisciplinary research.

The project used a mathematical concept known as free probability applied to random matrices previously considered an abstraction with no known real-world applications that the team found could be used as a step toward solving difficult problems in physics and chemistry. "Random-matrix theory allows us to understand how disorder in a material affects its electrical properties," Chen says.

Typically, figuring out the electronic properties of materials from first principles requires calculating certain properties of matrices arrays of numbers arranged in columns and rows. The numbers in the matrix represent the energies of electrons and the interactions between electrons, which arise from the way molec
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Contact: Caroline McCall
cmccall5@mit.edu
Massachusetts Institute of Technology
Source:Eurekalert

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