DOI: 10.1002/qua.20287. Quantum electronic transport in a configuration interaction basis

Quantum electronic transport in a configuration interaction basis

10.1002/qua.20287

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractAn overview of a many‐body approach to calculation of electronic transport in molecular systems is given. The physics required to describe electronic transport through a molecule at the many‐body level, without relying on commonly made assumptions such as the Landauer formalism or linear response theory, is discussed. Physically, our method relies on the incorporation of scattering boundary conditions into a many‐body wavefunction and application of the maximum entropy principle to the transport region. Mathematically, this simple physical model translates into a constrained nonlinear optimization problem. A strategy for solving the constrained optimization problem is given. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

Bibliography

Delaney, P., & Greer, J. C. (2004). Quantum electronic transport in a configuration interaction basis. International Journal of Quantum Chemistry, 100(6), 1163â1169. Portico.

Authors 2

P. Delaney (first)
J. C. Greer (additional)

References 18 Referenced 21

10.1103/PhysRevB.52.5335
10.1103/PhysRevB.64.201403
10.1126/science.278.5336.252
10.1126/science.1081572
10.1103/PhysRevLett.93.036805
10.1103/RevModPhys.62.745
10.1063/1.343120
10.1103/PhysRevB.54.8070
10.1103/PhysRev.40.749
10.1007/978-1-4757-0887-5_6
10.1103/PhysRev.97.1474
10.1063/1.469756
10.1006/jcph.1998.5953
{'key': 'e_1_2_6_15_2', 'volume-title': 'Practical Methods of Optimization', 'author': 'Fletcher R.', 'year': '1987'} / Practical Methods of Optimization by Fletcher R. (1987)
{'key': 'e_1_2_6_16_2', 'volume-title': 'Constrained Optimization and Lagrange Multiplier Methods', 'author': 'Bertsekas D. P.', 'year': '1996'} / Constrained Optimization and Lagrange Multiplier Methods by Bertsekas D. P. (1996)
10.1007/b98874
10.1103/PhysRevLett.84.979
10.1016/S0927-0256(02)00439-1

Dates

Type	When
Created	20 years, 11 months ago (Aug. 25, 2004, 11 a.m.)
Deposited	1 year, 11 months ago (Sept. 12, 2023, 10:20 a.m.)
Indexed	1 year, 9 months ago (Nov. 20, 2023, 8:25 p.m.)
Issued	20 years, 11 months ago (Aug. 25, 2004)
Published	20 years, 11 months ago (Aug. 25, 2004)
Published Online	20 years, 11 months ago (Aug. 25, 2004)
Published Print	20 years, 8 months ago (Dec. 20, 2004)

Funders 0

None

BibTeX

@article{Delaney_2004, title={Quantum electronic transport in a configuration interaction basis}, volume={100}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.20287}, DOI={10.1002/qua.20287}, number={6}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Delaney, P. and Greer, J. C.}, year={2004}, month=aug, pages={1163–1169} }

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