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BEGIN:VEVENT
DTSTAMP:20260519T073811Z
DTSTART;VALUE=DATE-TIME:20180611T130000
DTEND;VALUE=DATE-TIME:20180611T140000
SUMMARY:Phil Hasnip (York)
TZID:Europe/London
UID:20180611-8a17841a621f3a6901622515beb35d3a@warwick.ac.uk
CREATED:20180608T152130Z
DESCRIPTION:A predilection for precise prediction: trying to model materi
 als reliably" The behaviour of materials and chemicals is dominated by t
 heir constituent electrons. These electrons are well described by quantu
 m mechanics\, but the time required to solve the Schrodinger equation nu
 merically scales exponentially with the number of electrons. An alternat
 ive approach is density functional theory (DFT)\, a set of simpler\, cou
 pled equations which can be solved in polynomial time and give exactly t
 he same result... in principle. In practice\, DFT comes with a slew of a
 pproximations\, both physical and computational\, whose effects on the r
 esults are mostly unknown and almost entirely unquantified. Nevertheless
  DFT has been applied to a wide range of materials in a wide range of ex
 periments\, often with great success\; but how can we know a priori how 
 reliable a DFT simulation is? In this talk I will present work on the DF
 T program CASTEP [1] to create reliable software for predictive material
 s research. I will discuss efforts to ensure the correctness of the appr
 oach [2]\, expand its range of applicability and quantify the precision 
 of its predictions. The approach will be illustrated throughout by appli
 cations to real materials\, including a recent prediction of a metamater
 ial for thermoelectric applications [3]. [1] S.J. Clark et al\, Z. Krist
 allogr. 220\, 567-570 (2005) [2] K. Lejaeghere et al\, Science 351 (6280
 ) (2016) [3] P.J. Hasnip\, L. Yang and M. Hussein (unpublished)
LOCATION:D2.02
CATEGORIES:
LAST-MODIFIED:20180608T152130Z
ORGANIZER;CN=James Kermode:
END:VEVENT
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