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Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation

From National Research Council Canada

DOIResolve DOI: https://doi.org/10.1063/1.4813122
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Affiliation
  1. National Research Council of Canada. Security and Disruptive Technologies
FormatText, Article
SubjectCar-Parrinello approaches; Computational advantages; Gas molecules; Grand canonical ensemble; Grand potential; Low temperatures; Model potential; Thermodynamic quantities; Density functional theory; Density of liquids
Abstract
Quantized Liquid Density-Functional Theory (QLDFT) [S. Patchkovskii and T. Heine, Phys. Rev. E 80, 031603 (2009)], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated within the grand canonical ensemble. With the grand potential it is possible to compare directly external and internal thermodynamic quantities. In our new implementation, the grand potential is minimized utilizing the Car-Parrinello approach and gives, in particular for low temperature simulations, a significant computational advantage over the original canonical approaches. The method is validated against original QLDFT, and applied to model potentials and graphite slit pores. © 2013 AIP Publishing LLC.
Publication date
In
  • The Journal of Chemical Physics 139, no. 3, 34110 (2013).
LanguageEnglish
Peer reviewedYes
NPARC number21271807
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Record identifier55530271-7d8a-45b5-9967-8f97e8c7a3a8
Record created2014-04-22
Record modified2020-04-22
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