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

Download
  1. Get@NRC: Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1063/1.4813122
AuthorSearch for: ; Search for: ; Search for:
TypeArticle
Journal titleThe Journal of Chemical Physics
ISSN0021-9606
Volume139
Issue3
Article number34110
SubjectCar-Parrinello approaches; Computational advantages; Gas molecules; Grand canonical ensemble; Grand potential; Low temperatures; Model potential; Thermodynamic quantities; Density functional theory; Density of liquids
AbstractQuantized 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
LanguageEnglish
AffiliationNational Research Council Canada (NRC-CNRC); Security and Disruptive Technologies
Peer reviewedYes
NPARC number21271807
Export citationExport as RIS
Report a correctionReport a correction
Record identifier55530271-7d8a-45b5-9967-8f97e8c7a3a8
Record created2014-04-22
Record modified2016-05-09
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)