Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 20, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2121607
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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.
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