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Random searching: shining a light on structure space

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Ammonia is an important molecule: for industry, life and planetary science. Like water, its solid form is described as an ice. However, in contrast to water relatively little is known about its high pressure behaviour. Using a random searching strategy1 for a first principles exploration of the structural space, ammonia is predicted to form ammonium amide under pressures from about 1 Mbar2. I will describe and illustrate this simplest of searching strategies by first investigating the high pressure phases of ammonia’s constituents: hydrogen3 and nitrogen.

1 Pickard & Needs, Physical Review Letters, 97, 45504 (2006)

2 Pickard & Needs, Nature Materials, 7, 775 – 779 (2008)

3 Pickard & Needs, Nature Physics, 3, 473-476 (2007)

This talk is part of the Theory of Condensed Matter series.

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