Towards a many-body theory for the combined elastic and inelastic transmission through a single molecule

2006 ◽  
Vol 326 (1) ◽  
pp. 151-175 ◽  
Author(s):  
E.G. Petrov
Keyword(s):  
Single Molecule ◽  
Many Body ◽  
Many Body Theory ◽  
Body Theory

scholarly journals Transmission eigenvalue distributions in highly conductive molecular junctions

2012 ◽  
Vol 3 ◽  
pp. 40-51 ◽  
Author(s):  
Justin P Bergfield ◽  
Joshua D Barr ◽  
Charles A Stafford
Keyword(s):  
Single Molecule ◽  
Effective Field ◽  
Small Contribution ◽  
Many Body ◽  
Tunneling Model ◽  
Many Body Theory ◽  
Single Molecule Junctions ◽  
Bonding Properties ◽  
Particle Nature ◽  
Body Theory

Background: The transport through a quantum-scale device may be uniquely characterized by its transmission eigenvalues τ n . Recently, highly conductive single-molecule junctions (SMJ) with multiple transport channels (i.e., several τ n > 0) have been formed from benzene molecules between Pt electrodes. Transport through these multichannel SMJs is a probe of both the bonding properties at the lead–molecule interface and of the molecular symmetry. Results: We use a many-body theory that properly describes the complementary wave–particle nature of the electron to investigate transport in an ensemble of Pt–benzene–Pt junctions. We utilize an effective-field theory of interacting π-electrons to accurately model the electrostatic influence of the leads, and we develop an ab initio tunneling model to describe the details of the lead–molecule bonding over an ensemble of junction geometries. We also develop a simple decomposition of transmission eigenchannels into molecular resonances based on the isolated resonance approximation, which helps to illustrate the workings of our many-body theory, and facilitates unambiguous interpretation of transmission spectra. Conclusion: We confirm that Pt–benzene–Pt junctions have two dominant transmission channels, with only a small contribution from a third channel with τ n << 1. In addition, we demonstrate that the isolated resonance approximation is extremely accurate and determine that transport occurs predominantly via the HOMO orbital in Pt–benzene–Pt junctions. Finally, we show that the transport occurs in a lead–molecule coupling regime where the charge carriers are both particle-like and wave-like simultaneously, requiring a many-body description.

scholarly journals When “small” terms matter: Coupled interference features in the transport properties of cross-conjugated molecules

2011 ◽  
Vol 2 ◽  
pp. 862-871 ◽  
Author(s):  
Gemma C Solomon ◽  
Justin P Bergfield ◽  
Charles A Stafford ◽  
Mark A Ratner
Keyword(s):  
Transport Properties ◽  
Single Molecule ◽  
Quantum Interference ◽  
Many Body ◽  
Conjugated Molecules ◽  
Many Body Theory ◽  
Hamiltonian Models ◽  
Single Molecule Junctions ◽  
Body Theory ◽  
Multiple Interference

Quantum interference effects offer opportunities to tune the electronic and thermoelectric response of a quantum-scale device over orders of magnitude. Here we focus on single-molecule devices, in which interference features may be strongly affected by both chemical and electronic modifications to the system. Although not always desirable, such a susceptibility offers insight into the importance of “small” terms, such as through-space coupling and many-body charge–charge correlations. Here we investigate the effect of these small terms using different Hamiltonian models with Hückel, gDFTB and many-body theory to calculate the transport through several single-molecule junctions, finding that terms that are generally thought to only slightly perturb the transport instead produce significant qualitative changes in the transport properties. In particular, we show that coupling of multiple interference features in cross-conjugated molecules by through-space coupling will lead to splitting of the features, as can correlation effects. The degeneracy of multiple interference features in cross-conjugated molecules appears to be significantly more sensitive to perturbations than those observed in equivalent cyclic systems and this needs to be considered if such supernodes are required for molecular thermoelectric devices.

On the many-body theory of nuclear reactions

1968 ◽  
Vol 111 (1) ◽  
pp. 392-416 ◽  
Author(s):  
K DIETRICH ◽  
K HARA
Keyword(s):  
Nuclear Reactions ◽  
Many Body ◽  
Many Body Theory ◽  
The Many ◽  
Body Theory

MANY-BODY THEORY FOR HYPERFINE EFFECTS IN ATOMS AND MOLECULES

1970 ◽  
Vol 31 (C4) ◽  
pp. C4-99-C4-104
Author(s):  
T. P. DAS ◽  
C. M. DUTTA ◽  
N. C. DUTTA
Keyword(s):  
Many Body ◽  
Atoms And Molecules ◽  
Many Body Theory ◽  
Body Theory

Test of closure approximations in equilibrium classical many‐body theory

1988 ◽  
Vol 88 (12) ◽  
pp. 7791-7798 ◽  
Author(s):  
Leslie J. Root ◽  
Frank H. Stillinger ◽  
Gary E. Washington
Keyword(s):  
Many Body ◽  
Many Body Theory ◽  
Closure Approximations ◽  
Body Theory
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