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Electrical properties of 3,000-atom nano device derived

16 Jan 2014

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Research published in the journal Applied Physics Express has produced a calculation technique for the electrical properties of a 3,000-atom nano device in approximately 20 hours. Developed by Fujitsu Laboratories, the method requires massively parallel processing through a supercomputer. The company intends in the future to take the simulation further and involve 10,000 atoms in the computation of electrical properties, contributing to faster performance of nano devices.

As silicon devices such as LSI become increasingly compact, operating speed and energy efficiency have also improved. In recent years, however, with the limits of miniaturisation continuing to draw near, it has become an increasing challenge to squeeze additional performance from chips. This has led to fervent efforts to develop devices made from new materials and new types of structures.

Simulating a nano device's electrical properties accurately on a computer rather than through experimentation can make the development process quicker and less expensive. An effective way to do this is to derive the electrical properties from the first-principles method, which accurately calculates the behaviour of each atom. But as the first-principles method requires a massive amount of calculations, applying it to electrical property forecasting is limited to models on the scale of 1,000 atoms. On this scale, only channel regions – the pathways for electricity – can be calculated. A simulation that would include interactions with thousands of adjacent electrodes and insulators – which are thought to greatly affect electrical properties – has been impossible.

Fujitsu Laboratories has developed a computational technique that reduces memory requirements while preserving accuracy. This simulation used massively parallel computing technology developed by the Japan Advanced Institute of Science and Technology (JAIST) and the Computational Material Science Initiative (CMSI). Along with the use of a massively parallel supercomputer, the company derived the electrical properties of a nano device with 3,030 atoms, comprising both graphene and an insulating layer.

The simulation uses a set of basis functions that represent the flow of electricity. Typically, increasing the number of basis functions enhances the accuracy in approximations of the actual electrical current, but it also boosts the amount of memory used for the computation. A detailed study of these results, from a physical-sciences perspective, led to the discovery of a set of basis functions that holds the required memory to less than the available memory.

Fujitsu used the OpenMX software for calculations with first principles that use massively parallel technology. The program used an atom-partitioning technique to limit the memory and communications demands, and a space-partitioning technique to accelerate fast Fourier transform calculations, which are a key part of calculations from first principles.

The simulation allowed researchers to explore interactions within the environment of a nano device, making a significant step towards the design of new nano devices. Based on the findings, Fujitsu aims to achieve nano device design via computers through total simulations on the scale of 10,000 atoms.

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