Determination of Free Energy Differences of Crystalline Solids

Condensed Matter lunchtime seminar

Determination of Free Energy Differences of Crystalline Solids

  • Event time: 1:00pm
  • Event date: 14th July 2003
  • Speaker: Amit Acharya (University of Edinburgh)
  • Location: Room 2511,

Event details

The Lattice Switch (LS) method [1], a method for obtaining the free energy difference of crystalline solids via Ensemble Switching [2], shall be reviewed. It will be demonstrated how extended sampling techniques [3] may be employed to make the older methods [4] (in addition to newer variants) work. Finally it shall be shown how one may efficiently obtain free energy differences via a highly parallelizable method which combines the LS method with multi-hamiltonian sampling techniques similar to those used by Geyer (see [5]). [1] A.D. Bruce, N.B. Wilding and G.J. Ackland, Phys. Rev. Lett. vol 79, 3002 (1997); A.D. Bruce and N.B. Wilding, Advances in Chemical Physics. [2] A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Velyaminov, J. Chem. Phys. vol 96, 1776 (1991). [3] G.M. Torrie and J. P. Valleau, Chem. Phys. Lett., vol 28, 278 (1974); B.A. Berg and T. Neuhaus, Phys. Rev. Lett., vol 68, 9 (1992); B.A. Berg, J. Stat. Phys. vol 82, 323 (1996). [4] C.H. Bennett, J. Comp. Phys., vol 22, 245 (1976). [5] J. P. Valleau, Adv. Chem. Phys, vol 105, 369 (1999).

This is a weekly series of informal talks given primarily by members of the soft condensed matter and statistical mechanics groups, but is also open to members of other groups and external visitors. The aim of the series is to promote discussion and learning of various topics at a level suitable to the broad background of the group. Everyone is welcome to attend..

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