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.
Posted October 8th, 2009
