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A self-consistent method for calculating electron transport through amolecular device is proposed. It is based on density functional theoryelectronic structure calculations under periodic boundary conditions andimplemented in the framework of the nonequilibrium Green function approach. Toavoid the substantial computational cost in finding the I-V characteristic oflarge systems, we also develop an approximate but much more efficientnon-self-consistent method. Here the change in effective potential in thedevice region caused by a bias is approximated by the main features of thevoltage drop. As applications, the I-V curves of a carbon chain and an aluminumchain sandwiched between two aluminum electrodes are calculated -- two systemsin which the voltage drops very differently. By comparing to theself-consistent results, we show that this non-self-consistent approach workswell and can give quantitatively good results.Comment: 11 pages, 10 figure

Electron transport through molecules: Self-consistent and non-self-consistent approaches