title: Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation.
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.
authors.affiliation: School of Engineering and Science, Jacobs University Bremen, Campus Ring 1, 28759 Bremen, Germany. c.walther@jacobs-university.de
authors.forename: Christian F J
authors.initials: CF
authors.lastname: Walther
authors.forename: Serguei
authors.initials: S
authors.lastname: Patchkovskii
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine