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Published September 7, 2012 | Published
Journal Article Open

Direct first-principles chemical potential calculations of liquids

Abstract

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.

Additional Information

© 2012 American Institute of Physics. Received 23 May 2012; accepted 17 August 2012; published online 7 September 2012. Discussions with Ligen Wang and Ljubomir Miljacic are gratefully acknowledged. This research was supported by the ONR (Grant Nos. N00014-12-1-0196 and N00014-10- 1-0660) and by the NSF through TeraGrid and XSEDE resources provided by the NCSA, SDSC, and TACC.

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August 19, 2023
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