Preface: Special Topic on Frontiers in Molecular Scale Electronics

Evers, Ferdinand; Venkataraman, Latha

doi:10.1063/1.4977469

Cited by 14 publications

(8 citation statements)

References 32 publications

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“…In recent years, the investigation of outof-equilibrium phenomena has received particular attention. Experimental studies in this context comprise a variety of different techniques and architectures including time-dependent problems in quantum dots [1][2][3][4][5][6][7][8] , molecular bridges and nano-wires [9][10][11][12][13][14] , layered systems, junctions, and hetero-structures [15][16][17][18] , as well as dynamics of quenched cold atoms in optical latices [19][20][21][22] or ultrafast electronics [23][24][25] and pump-probe experiments on the charge density wave materials (CDW) [26][27][28] . Theoretical investigations have focused on open questions related, e.g., to the formation of nonthermal steady state 29,30 , dynamical phase transitions, and hidden metastable phases revealed by driving [31][32][33][34][35] as well as to the evolution of open quantum systems in general 36,37 .…”

Section: Introductionmentioning

confidence: 99%

Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads

Žonda

Thoss

2019

Phys. Rev. B

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Employing a combination of a sign-problem-free Monte Carlo approach and nonequilibrium Green's-function techniques, we study nonequilibrium charge transport in a model heterostructure, where a two-dimensional spinless Falicov-Kimball system is coupled to two noninteracting leads. We show that the transport characteristic depends sensitively on the electrostatic potential in the system and exhibits different properties for different phases of the Falicov-Kimball model. In particular, pronounced step-like changes of the current and transmission are observed at the phase boundaries, evident even on a logarithmic scale. Analyzing finite size effects, we find that with the method used a relatively small system can be utilized to address specific thermodynamic limits. Phenomenon of the localization is discussed as well.

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Section: Introductionmentioning

confidence: 99%

Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads

Žonda

Thoss

2019

Phys. Rev. B

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“…In fact in such a case one deals with the more complex situation of non-equilibrium for a quantum many-body system. In the analysis of the methodological aspects relevant to our current discussion, I will follow the recent perspective paper of Thoss and Evers [25], which exhaustively traces the current state of the art in the field (see also references in the special issue about frontiers in molecular electronics [28]). They make a major distinction between weakly correlated systems, that is, systems where the energy transfer between charge carriers and the molecule can be neglected, and strongly correlated systems, where electron-electron or electron-phonon correlation have a significant impact.…”

Section: Electron Flow: Nanoelectronics and Electrochemistrymentioning

confidence: 99%

Simulation of Many‐Electron Systems That Exchange Matter with the Environment

Site

2018

Advcd Theory and Sims

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The computational treatment of many-electron systems capable of exchanging electrons and nuclei with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of natural and artificially induced phenomena which are of major relevance to several leading fields of academic research and modern technology. In this Progress Report, an overview of problems in current materials science and chemical physics is presented where the corresponding computational approaches require the concept of an electronic system with open boundaries. Quantum and quantum/classical computational techniques treat the exchange of electrons with the environment at different computational efficiency, conceptual rigorousness, and numerical accuracy. The overall emerging picture shows a rich availability of interesting ideas, some with a higher weight on the pragmatic side, others with higher weight on the conceptual side; possible combinations, in perspective, may push the field much beyond its current frontiers.

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“…They are also widespread in more applied contexts, as models for quantum devices enabling energy transduction and storage, and as potential elements in proposed architectures for classical and quantum computers. [141][142][143][144][145] Throughout the evolution of molecular electronics, the tremendous progress in experimental techniques has presented theorists with increasingly challenging and com-plex questions. Molecular junctions are open quantum systems that can be driven far from their equilibrium state, and are characterized by a plethora of interactions at widely varying relative magnitudes.…”

Section: Introductionmentioning

confidence: 99%

Green’s function methods for single molecule junctions

Cohen

Galperin

2020

J. Chem. Phys.

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We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in molecular electronics, then discuss different theoretical approaches. We then focus on Green's function methods. Two characteristic energy scales governing the physics are many-body interactions within the junctions, and molecule-contact coupling. We therefore discuss weak interactions and weak coupling, as two limits that can be conveniently treated within, respectively, the standard nonequilibrium Green's function (NEGF) method and its many-body flavors (pseudoparticle and Hubbard NEGF). We argue that the intermediate regime, where the two energy scales are comparable, can in many cases be efficiently treated within the recently introduced superperturbation dual fermion approach. Finally, we review approaches for going beyond these analytically accessible limits, as embodied by recent developments in numerically exact methods based on Green's functions. arXiv:2001.06008v2 [cond-mat.mes-hall]

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Preface: Special Topic on Frontiers in Molecular Scale Electronics

Abstract: Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

Cited by 14 publications

References 32 publications

Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads

Nonequilibrium charge transport through Falicov-Kimball structures connected to metallic leads

Simulation of Many‐Electron Systems That Exchange Matter with the Environment

Green’s function methods for single molecule junctions

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