Oct 8 2009
NPL, together with IBM and the University of Edinburgh, have developed a new technique that dramatically improves the accuracy and efficiency of computer models of materials. By applying aspects of quantum mechanics in new ways, highly accurate simulations of materials may be achieved quicker and more efficiently than is currently possible with standard methods.
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Quantum mechanics is all about understanding how things behave at the atomic scale. Many computer simulations of materials make simple assumptions about how a material behaves at the atomic scale which do not necessarily reflect reality and compromise predictive power.
Incorporating improved physical descriptions of quantum phenomena is a major challenge and advances in this area is great news for developers of next-generation materials for use in biotechnology, nanotechnology and other areas of cutting-edge science where more rational design input from computer models is needed.
For example, computer models can simulate conditions that are not easy to recreate in the laboratory, or to reveal the properties of materials not yet synthesised thereby reducing costly 'real world' development time. But they are only as good as the mathematical assumptions upon which they are based. Most current computer models, for example, cannot account for the fact that electrons move around, and are influenced by their surroundings. This complex response of electrons at the atomic scale can influence exploitable material properties and phenomena relevant to microelectronics and biological binding events.
The new approach, reported in Physical Review B and demonstrated for the case of solid Xenon, addresses the complexities of electronic responses in a unified framework leading to the prospect of applications to much larger systems.
For more technical information about this research, please see the paper, which was recently published in Physical Review B.