Partitioned real-space density functional calculations of bielectrode systems under bias voltage and electric field

We have developed a new partitioned real-space density functional (PRDF) method and applied it to bielectrode systems under bias voltage and electric field. The electronic states, electrostatic potentials, local electric fields, and chemical potentials of biased jelliums and two Si5 clusters are fully self-consistently determined. We overcame an essential difficulty in obtaining the electronic states of biased systems from the conventional density functional method by dividing the entire system into subsystems of each electrode. The PRDF method can be applied to multielectrode systems and enables the investigation of ionic systems with computational efficiency.