TY - JOUR
T1 - Grand-canonical quantized liquid density-functional theory in a Car-Parrinello implementation
AU - Walther, Christian F.J.
AU - Patchkovskii, Serguei
AU - Heine, Thomas
PY - 2013/7/21
Y1 - 2013/7/21
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4813122
DO - 10.1063/1.4813122
M3 - Article
AN - SCOPUS:84903362816
SN - 0021-9606
VL - 139
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 3
M1 - 034110
ER -