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SUMMARY:Stochastic sampling of material structure space - Professor Chris 
 Pickard (University of Cambridge)
DTSTART:20200826T080000Z
DTEND:20200826T083000Z
UID:TALK150460@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:Over the last decade\, high pressure and materials research ha
 s been transformed by the ability to predict both the structures and prope
 rties of materials from first principles. In many cases these predictions 
 have been later confirmed by experiment. In others they have provided frui
 tful new directions to explore.\n\nThis progress has been achieved through
  the combination of stochastic approaches with reliable and efficient firs
 t principles methods. Diverse ensembles of initial structures can be gener
 ated\, and structurally optimized. The resulting low energy structures are
  candidates for stable\, and metastable\, phases and/or defects and interf
 aces that might be experimentally realized. Success\, of course\, depends 
 on a sufficiently broad and thorough sampling of configuration space. \n\n
 A purely random strategy\, as employed by Ab Initio Random Structure Searc
 hing (AIRSS) [1\,2] is entirely parallel\, and a natural fit to the high t
 hroughput computation (HTC) paradigm. Challenging cases can be tackled by 
 designing the initial random structures so that they focus the search in r
 egions of configuration space that are anticipated to yield success. \n\nT
 he design of these random "sensible" structures will be explored\, along w
 ith some new directions [3] which promise to help our understanding of\, a
 nd accelerate random search\, along with applications to high pressure and
  materials research - from dense hydrides approaching room temperature sup
 erconductivity\, to surprising astrophysical reactions and complex interfa
 cial materials.\n\n_References_:\n\n[1] C. J. Pickard\, and R. J. Needs\, 
 "Phys. Rev. Lett.\, *97* (4)\, 045504 (2006) ":https://doi.org/10.1103/Phy
 sRevLett.97.045504 \; C. J. Pickard\, and R. J. Needs\, "JPCM\, *23*(5)\, 
 053201 (2011) ":https://doi.org/10.1088/0953-8984/23/5/053201\n\n[2] Relea
 sed under the GPL2 license: http://www.mtg.msm.cam.ac.uk/Codes/AIRSS\n\n[3
 ] C. J. Pickard\, "Hyperspatial optimization of structures"\, "Phys. Rev. 
 B\, *99*\, 054102 (2019) ":https://doi.org/10.1103/PhysRevB.99.054102\n\n*
 This talk will be held online using Zoom. Please "register your email addr
 ess here":https://forms.gle/9Rpf2BekocwLpmHD9 to receive Zoom links via em
 ail.*\n\n*Workshop website*: https://www.mtg.msm.cam.ac.uk/events/msm-aimr
 -joint-online-workshop-2020
LOCATION:Online - Zoom
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