DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Juho | ko |
dc.contributor.author | Kim, Han Seul | ko |
dc.contributor.author | Kim, Yong-Hoon | ko |
dc.date.accessioned | 2020-12-18T07:50:07Z | - |
dc.date.available | 2020-12-18T07:50:07Z | - |
dc.date.created | 2020-07-15 | - |
dc.date.created | 2020-07-15 | - |
dc.date.issued | 2020-08 | - |
dc.identifier.citation | ADVANCED SCIENCE, v.7, no.16, pp.2001038 | - |
dc.identifier.issn | 2198-3844 | - |
dc.identifier.uri | http://hdl.handle.net/10203/278706 | - |
dc.description.abstract | While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the nonequilibrium Green's function (NEGF) formalism, seeking an alternative picture can be beneficial for the fundamental understanding and practical calculations of quantum transport processes. Herein, introducing a micro-canonical picture that maps the finite-bias quantum transport process to a drain-to-source or multi-electrode optical excitation, the multi-space constrained-search density functional theory (MS-DFT) formalism for first-principles electronic structure and quantum transport calculations is developed. Performing MS-DFT calculations for the benzenedithiolate single-molecule junction, it is shown that MS-DFT and standard DFT-NEGF calculations produce practically equivalent electronic and transmission data. Importantly, the variational convergence of "nonequilibrium total energy" within MS-DFT is demonstrated, which should have significant implications for in operando studies of nanoscale devices. Establishing a viable alternative to the Landauer viewpoint, the developed formalism should provide valuable atomistic information in the development of next-generation nanodevices. | - |
dc.language | English | - |
dc.publisher | WILEY | - |
dc.title | Multi-Space Excitation as an Alternative to the Landauer Picture for Nonequilibrium Quantum Transport | - |
dc.type | Article | - |
dc.identifier.wosid | 000544092300001 | - |
dc.identifier.scopusid | 2-s2.0-85087172113 | - |
dc.type.rims | ART | - |
dc.citation.volume | 7 | - |
dc.citation.issue | 16 | - |
dc.citation.beginningpage | 2001038 | - |
dc.citation.publicationname | ADVANCED SCIENCE | - |
dc.identifier.doi | 10.1002/advs.202001038 | - |
dc.contributor.localauthor | Kim, Yong-Hoon | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | micro-canonical ensemble | - |
dc.subject.keywordAuthor | optical analogy | - |
dc.subject.keywordAuthor | quantum transport | - |
dc.subject.keywordAuthor | single-module junctions | - |
dc.subject.keywordAuthor | variational nonequilibrium energy | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | CONDUCTANCE | - |
dc.subject.keywordPlus | TRANSMISSION | - |
dc.subject.keywordPlus | STATE | - |
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