First-principles methodology for quantum transport in multiterminal junctions
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmis...
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmis...
Molecular acidity: A quantitative conceptual density functional theory description
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa v...
Accurate predictions of molecular acidity using ab initio and density functional approaches are still a daunting task. Using electronic and reactivity properties, one can quantitatively estimate pKa v...
On the definition of discrete hydrodynamic variables
J. Chem. Phys. 131, 164106 (2009); doi:10.1063/1.3247586
Published 23 October 2009
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The Green–Kubo formula for discrete hydrodynamic variables involves information about not only the fluid transport coefficients but also about discrete versions of the differential operators that govern the evolution of the discrete variables. This gives an intimate connection between discretization procedures in fluid dynamics and coarse-graining procedures used to obtain hydrodynamic behavior of molecular fluids. We observed that a natural definition of discrete hydrodynamic variables in terms of Voronoi cells leads to a Green–Kubo formula which is divergent, rendering the full coarse-graining strategy useless. In order to understand this subtle issue, in the present paper we consider the coarse graining of noninteracting Brownian particles. The discrete hydrodynamic variable for this problem is the number of particles within Voronoi cells. Thanks to the simplicity of the model we spot the origin of the singular behavior of the correlation functions. We offer an alternative definition, based on the concept of a Delaunay cell that behaves properly, suggesting the use of the Delaunay construction for the coarse graining of molecular fluids at the discrete hydrodynamic level.
©2009 American Institute of Physics
| History: | Received 1 April 2009; accepted 22 September 2009; published 23 October 2009 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/131/164106/1 |
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