BEGIN:VCALENDAR
VERSION:2.0
PRODID:-//Talks.cam//talks.cam.ac.uk//
X-WR-CALNAME:Talks.cam
BEGIN:VEVENT
SUMMARY:Introducing quantum nuclear effects in the calculation of structur
 al properties of crystals - Dr Jorge Kohanoff (Queen’s University Belfas
 t)
DTSTART:20081027T160000Z
DTEND:20081027T170000Z
UID:TALK14287@talks.cam.ac.uk
CONTACT:11283
DESCRIPTION:In order to study the effect of the quantization of vibrations
  on\nstructural and dynamical properties of solids\, I will present a gene
 ral methodology based on mapping a suitable subspace of the vibrational ma
 nifold and solving the Schroedinger equation in it. I will describe a numb
 er of increasingly accurate approximations\, and analyse in detail results
  for a model monoatomic chain and a hydrogen-bonded diatomic chain.Next\, 
 I will present two realistic case studies\, where the potential is obtaine
 d from first-principles calculations at the DFT level: 1) a hydrogen-bonde
 d H-F chain\, and 2) the zero-dimensional H-bonded compound CrOOH. The foc
 us is placed specifically on quantum nuclear effects on lattice constants 
 and interatomic parameters.\n\nReferences:\n\n[1] Basics of phonons: C. Ki
 ttel\, Introduction to Solid States Physics\,\n8th ed. (Wiley\, NY\, 2005)
 \, chapters 4 and 5.\n\n[2] Anharmonic effects: G. Liebfried and W. Ludwig
  in Solid State Physics\,\nEd. Seitz and Turnbull\, vol 12 (Academic\, New
  York\, 1961)\; L. N.\nKantorovich\, Phys. Rev. B 51\, 3520 (1995).\n\n[3]
  VSCF method: M. A. Ratner and R. B. Gerber\, J. Phys. Chem. 90\, 20(1986)
 \n\n[4] This work: I. Scivetti\, D. Hughes\, N. I. Gidopoulos\, A. Caro\, 
 and J.\nKohanoff\, AIP Conference Proceedings 963\, 212 (2007)\; I. Scivet
 ti\, N. I.\nGidopoulos and J. Kohanoff\, Phys. Rev. B (submitted
LOCATION:Harker 2 lecture room\, Department of Earth Sciences\, Downing Si
 te
END:VEVENT
END:VCALENDAR