Direct first-principles chemical potential calculations of liquids

QJ Hong and A van de Walle, JOURNAL OF CHEMICAL PHYSICS, 137, 094114 (2012).

DOI: 10.1063/1.4749287

We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used thermodynamic integration method. As an example, we apply our scheme, combined with the density functional formalism, to the calculation of the chemical potential of liquid copper. The calculated chemical potential is further used to locate the melting temperature. The calculated results closely agree with experiments. (C) 2012 American Institute of Physics.

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