742 research outputs found
Density functional calculations of nanoscale conductance
Density functional calculations for the electronic conductance of single
molecules are now common. We examine the methodology from a rigorous point of
view, discussing where it can be expected to work, and where it should fail.
When molecules are weakly coupled to leads, local and gradient-corrected
approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias
regime, XC corrections to the current are missed by the standard methodology.
For finite bias, a new methodology for performing calculations can be
rigorously derived using an extension of time-dependent current density
functional theory from the Schroedinger equation to a Master equation.Comment: topical review, 28 pages, updated version with some revision
Developments in the negative-U modelling of the cuprate HTSC systems
The paper deals with the many stands that go into creating the unique and
complex nature of the HTSC cuprates above Tc as below. Like its predecessors it
treats charge, not spin or lattice, as prime mover, but thus taken in the
context of the chemical bonding relevant to these copper oxides. The crucial
shell filling, negative-U, double-loading fluctuations possible there require
accessing at high valent local environment as prevails within the mixed valent,
inhomogeneous two sub-system circumstance of the HTSC materials. Close
attention is paid to the recent results from Corson, Demsar, Li, Johnson,
Norman, Varma, Gyorffy and colleagues.Comment: 44 pages:200+ references. Submitted to J.Phys.:Condensed Matter, Sept
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Modeling Spatial Sustainability: Spatial Welfare Economics versus Ecological Footprint
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