Determination of Free Energy Differences of Crystalline Solids

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).