Quantum transport properties

Landman, U., Luedtke, W.D., Salisbury, B.E. and Whetten, R.L. (1996) Reversible Manipulations of Room Temperature Mechanical and Quantum Transport Properties in Nanowire Junctions. Physical Review Letters, 77, 1362-1365. 

Taylor, J., Guo, H. and Wang, J. (2001) Ah initio modeling of quantum transport properties of molecular electronic devices. Phys. Rev. B, 63, 245407-1-245407-13. Xue, Y.Q., Datta, S. and Ratner, M.A. (2002) First-principles based matrix Green s function approach to molecular... 

Quantum Transport Properties of Molecular Electronic Devices. 

The theory coimecting transport coefficients with the intemiolecular potential is much more complicated for polyatomic molecules because the internal states of the molecules must be accounted for. Both quantum mechanical and semi-classical theories have been developed. McCourt and his coworkers [113. 114] have brought these theories to computational fruition and transport properties now constitute a valuable test of proposed potential energy surfaces that... 

The same k p scheme has been extended to the study of transport properties of CNTs. The conductivity calculated in the Boltzmann transport theory has shown a large positive magnetoresistance [18], This positive magnetoresistance has been confirmed by full quantum mechanical calculations in the case that the mean free path is much larger than the circumference length [19]. When the mean free path is short, the transport is reduced to that in a 2D graphite, which has also interesting characteristic features [20]. 

The discrepancies in the reported conductance data of Au-alkanedithiol-Au junctions attracted our attention, and we decided to carry out an in-depth experimental study of the charge transport properties of Au-a,oo-alkanedithiol-Au molecule junctions in a non-conducting solvent. The combination with quantum chemistry ab initio simulations yielded a detailed view of this archetype of molecular junctions, and helped to resolve the puzzle on the role of microscopic geometries at the contacts and in the molecular conformation. 

Saul Oseroff and Pieter H. Keesom, Magnetic Properties Macroscopic Studies T. Giebultowicz and T.M. Holden, Neutron Scattering Studies of the Magnetic Structure and Dynamics of Diluted Magnetic Semiconductors J. Kossul, Band Structure and Quantum Transport Phenomena in Narrow-Gap Diluted Magnetic Semiconductors... 

Computahonal modeling approaches that have been developed to understand the structure and transport properties of water and protons in swollen Nation membranes include quantum mechanical, classical, ... 

Dubois SM, Zanolli Z, Declerck X et al (2009) Electronic properties and quantum transport in Graphene-based nanostructures. Eur Phys J B 72 1-24... 

The formation and transport properties of a large polaron in DNA are discussed in detail by Conwell in a separate chapter of this volume. Further information about the competition of quantum charge delocalization and their localization due to solvation forces can be found in Sect. 10.1. In Sect. 10.1 we also compare a theoretical description of localization/delocalization processes with an approach used to study large polaron formation. Here we focus on the theoretical framework appropriate for analysis of the influence of solvent polarization on charge transport. A convenient method to treat this effect is based on the combination of a tight-binding model for electronic motion and linear response theory for polarization of the water surroundings. To be more specific, let us consider a sequence... 

If the generation process is characterized by the primary quantum efficiency rj, the transport properties by the mobility /1, and the recombination by the free-carrier liefetime t, the steady-state photoelectric current can in the case of mobile electrons and immobile holes generally be described by Eq. (13) 14> ... 

Green Function Techniques in the Treatment of Quantum Transport 269 (i) Properties of S(t,to)... 

The quantum mechanical forms of the correlation function expressions for transport coefficients are well known and may be derived by invoking linear response theory [64] or the Mori-Zwanzig projection operator formalism [66,67], However, we would like to evaluate transport properties for quantum-classical systems. We thus take the quantum mechanical expression for a transport coefficient as a starting point and then consider a limit where the dynamics is approximated by quantum-classical dynamics [68-70], The advantage of this approach is that the full quantum equilibrium structure can be retained. 

This equation can serve as the basis for the computation of transport properties for quantum-classical systems. Note that full quantum effects are described by the initial value of W. 

H. Kim and R. Kapral. Transport properties of quantum-classical systems. J. Chem. Phys., 122 214105, 2005. 

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