Published Research - Department of Chemistry
On the phase diagram of water with density functional theory potentials: The melting temperature of ice /h with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals
Date of this Version
The melting temperature (Tm) of ice Ih was determined from constant enthalpy and pressure (NPH) Born–Oppenheimer molecular dynamics simulations to be 417±3 K for the Perdew–Burke– Ernzerhof and 411±4 K for the Becke–Lee–Yang–Parr density functionals using a coexisting ice (Ih)-liquid phase at constant pressures of P=2500 and 10 000 bar and a density p=1 g/cm3, respectively.
Published in THE JOURNAL OF CHEMICAL PHYSICS 130, 2009. Copyright © 2009 American Institute of Physics. Used by permission.