Ab Initio Random Structure Searching

"Predicting the structures of materials from first principles."


C2/c phase of hydrogen. Stable between 105-270 GPa.	I4₁/a phase of silane. Stable between 50-262.5 GPa.

Pbcn phase of hydrogen.	Pma2 phase of ammonia. Stable between 90-331 GPa.

University College London:

Chris Pickard

Andrew Morris

Miguel Martinez

Martin Uhrin

Past Members

Maria Baias

Cambridge Universitiy

Richard Needs

Matt Lyle

Gihan Weerasinghe

Nicholas Worth

Jian Sun

Andrew Morris

Past Members

Gareth Griffiths

News

15th August 2012 - Inorganic Double Helices - New Paper
Unusually simple double helices have been predicted in inorganic molecules using computational search techniques. Although the most famous double-helix structure is DNA, these new double-helices formed from lithium and phosphorous are too simplistic to be the building blocks on non-organic life. Inorganic Double Helix Structures of Unusually Simple Li-P Species published in Angewandte Chemie 51 33, 8330-8333 (2012).

Reviews by Physics.org, Chemical and Engineering News, Utah State Today, Thomas Young Centre and compulenta.ru (in Russian).

21st June 2012 - Congratulations to Gareth Griffiths
Congratulations to Gareth on the sucessful completion of his PhD viva. This being the first thesis entirely on Ab Initio Random Structure Searching.

16th April 2012 - AIRSS Review selected for JPCM's Highlight Review
The Ab Initio Random Structure Searching Review article in the Journal of Physics: Condensed Matter has been selected by the Editorial Board on the basis of a range of criteria including referee endorsements, citations and download levels, and simple broad appeal to appear in its 2011 Highlight Review.

8th Feb 2012 - AIRSS papers 2 for 1 in Phys. Rev. Lett.!
Miguel, Chris and Richard scoop 2 articles in one edition of Physical Review Letters. Both AIRSS articles, Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures and Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures, were published in volume 108, issue 4.

9th Sep 2011 New Paper - discussed in Physics
Predicted Formation of Superconducting Platinum-Hydride Crystals under Pressure in the Presence of Molecular Hydrogen Phys. Rev. Lett. 107, 117002 (2011)

6th Jan 2011 Ab Initio Random Structure Searching
Review article in the Journal of Physics: Condensed Matter.

28th Dec 2010 Andrew and Chris present the LinDOS code.
For Density of States calculations using a variety of broadening methods, including linear, adaptive and fixed smearing.

27th Sept 2010 The AIRSS group welcomes its new PhD student, Martin Uhrin.

10th Aug 2010 Ab Initio Random Structure Searching
Scientific Highlight of the Month, Psi_k newsletter.

26/7/10 Aluminium: Simple metal no more
A "News and Views" article in Nature Materials about Aluminium at terapascal pressures

13/7/10 Aluminium at terapascal pressures
Chris J. Pickard and R.J. Needs, Nature Materials 9, 624-627 (2010)

6/1/10 : The AIRSS group welcomes post-doctoral research assistant, Miguel Martinez and visitor, Jerome Cuny.
30/11/09 : New Paper : Post-cotunnite phase of TeO₂ obtained from first-principles density-functional theory methods with random-structure searching
G. I. G. Griffiths, R.J. Needs, and C.J. Pickard
Phys. Rev. B 80, 184115 (2009)
29/10/09 : New Paper : Hydrogen/nitrogen/oxygen complexes in silicon from computational searches
Andrew J. Morris, Chris J. Pickard and R. J. Needs
Phys. Rev. B 80, 144112 (2009)
27/10/09 : Water, water, everywhere!
21/10/09 : New Paper : Stable phases of iron at terapascal pressures
C. J. Pickard and R. J. Needs
J. Phys.: Condens. Matter 21 452205 (2009)
16/10/09 : See the article in New Scientist 16th October 2009 for a description of the history of AIRSS and some of it's sucesses.