First-principles study on quantum-transport properties of single molecule depending on adsorption conditions

DOI10.1016/J.CPC.2010.07.032zbMATH Open1219.81279OpenAlexW2066674534MaRDI QIDQ546899

Keita Yamada, Yoshiyuki Egami

Publication date: 30 June 2011

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2010.07.032

zbMATH Keywords

first-principles calculation\(\pi\) conjugate systemelectron transport propertyorganic molecular chain

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Computational methods for problems pertaining to quantum theory (81-08) Many-body theory; quantum Hall effect (81V70) Transport processes in time-dependent statistical mechanics (82C70) Molecular physics (81V55)

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