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SUMMARY:Improving anharmonic vibrational calculations from first principle
 s - Joseph Prentice (TCM)
DTSTART:20160127T114000Z
DTEND:20160127T120000Z
UID:TALK64153@talks.cam.ac.uk
CONTACT:Joseph Nelson
DESCRIPTION:The vibrational self-consistent field (VSCF) method has had se
 veral successes in accurately calculating the anharmonic properties of var
 ious materials\, such as diamond\, ice and solid hydrogen. However\, a pra
 ctical issue with the method is the large number of DFT calculations requi
 red to map the Born-Oppenheimer energy surface sufficiently accurately. We
  look at improvements to the method that reduce this computational load\, 
 in particular using data on forces from DFT calculations to improve the ac
 curacy of the mapping. Results using this improved method are presented fo
 r competing structures of silicate perovskite under lower mantle condition
 s. Further improvements\, involving the inclusion of _n_-body coupling bet
 ween phonons\, and their possible implementation are also discussed.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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