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Role of the exchange-correlation potential in ab initio electron transport calculations
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View: Figures


Image of FIG. 1.
FIG. 1.

Schematic view of the atomic chain systems calculated. The extended molecule is indicated by the dashed frame. The atomic separations in the lead, molecule, and between them are indicated. Note that there is no charge transfer in system A while there possibly is in system B.

Image of FIG. 2.
FIG. 2.

(Color online) Transmission through system A with (a) and (b) molecule-lead separations. Results for six functionals with different xc potentials are shown, and the equilibrium conductance is listed in the legend.

Image of FIG. 3.
FIG. 3.

(Color online) Electric field induced electron transfer (change in ) between two clusters separated by (as shown in the inset). For such a large separation, the electron transfer should be an integer. For HF, this is the case; however, LDA and B3LYP calculations show a substantial SIE.

Image of FIG. 4.
FIG. 4.

(Color online) Transmission through system B with (a) and (b) molecule-lead separations for six energy functionals with different xc potentials. In the legend, the equilibrium conductance and the charge transfer from the Li cluster to the H chain are listed. The SIE-infected functionals place the chemical potential near a molecular resonance, while the SIE-free functionals place it near the middle of the gap.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of the exchange-correlation potential in ab initio electron transport calculations