Efficient linear-response method circumventing the exchange-correlation kernel: Theory for molecular conductance under finite bias

被引:21
作者
Neuhauser, D [1 ]
Baer, R
机构
[1] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA
[2] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel
[3] Univ Calif Los Angeles, Lise Minerva Ctr Computat Quantum Chem, Los Angeles, CA 90095 USA
基金
美国国家科学基金会; 以色列科学基金会;
关键词
D O I
10.1063/1.2121607
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An iterative approach for calculating the frequency domain linear response of molecular systems within time-dependent density-functional theory is presented. The method completely avoids computing the exchange-correlation kernel which is typically the most expensive step for large systems. In particular, virtual orbitals are not needed. This approach may be useful for treating the response of large systems. We give an outline of the theory and a demonstration on a jellium model of an elliptic gold cluster. A detailed theory is appended discussing the computation of conductance and ac impedance of molecular junctions under bias. (c) 2005 American Institute of Physics.
引用
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页数:6
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