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A density functional method for the calculation of the zero‐voltage conductance of molecular electronic devices
Author(s) -
Ernzerhof Matthias,
Zhuang Min
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20311
Subject(s) - conductance , density functional theory , molecular electronics , conductance quantum , atom (system on chip) , electronics , zero (linguistics) , molecular wire , chemistry , quantum , condensed matter physics , materials science , computational chemistry , quantum mechanics , molecule , physics , computer science , quantum well , laser , quantum point contact , embedded system , linguistics , philosophy
Abstract Molecular electronics poses a new challenge to density functional theory. The key property of molecular electronic devices is their conductance g. Here we propose a new strategy for the calculation of g employing Kohn–Sham density functional theory. We illustrate our approach by studying the conductance of short gold wires that are one atom in diameter. In agreement with recent experiments, we obtain conductance variations with the number of atoms in the wire. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005