Lu, Hsiao-MingHardy, J. R.2017-04-251990Lu, H. M., and J. R. Hardy. 1990. “First-Principles Simulations of Ionic Molecular Solids: The Phase Transitions inK2SeO4.” Physical Review Letters 64 (6) (February 5): 661–664. doi:10.1103/physrevlett.64.661.0031-9007http://nrs.harvard.edu/urn-3:HUL.InstRepos:32417393We present a new approach to first-principles simulations of the statics and dynamics of ionic molecular crystals. It is shown that the new method gives very realistic simulations of the phase transitions in K2Se04 and that a double-well type of structure in the potential-energy surface is the driving mechanism of these phase transitions.en-USJournal Article2017-03-2219902017-04-2510.1103/PhysRevLett.64.661