Partitioned Real-Space Density Functional Calculations of Bielectrode Systems under Bias Voltage and Electric Field

作     者：N. Nakaoka K. Tada S. Watanabe H. Fujita K. Watanabe 

作者机构：Department of Physics Science University of Tokyo 1-3 Kagurazaka Shinjuku-ku Tokyo 162-8601 Japan Department of Material Science University of Tokyo 7-3-1 Hongo Bunkyo-ku Tokyo 113-8656 Japan Core Research for Evolutional Science and Technology (CREST) Japan Science and Technology Corporation Institute of Industrial Science University of Tokyo 7-22-1 Roppongi Minato-ku Tokyo 106-8558 Japan Frontier Research Center for Computational Sciences Science University of Tokyo 1-3 Kagurazaka Shinjuku-ku Tokyo 162-8601 Japan 

出 版 物：《Physical Review Letters》 (Phys Rev Lett)

年 卷 期：2001年第86卷第3期

页      面：540-540页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

主　　题：Electronic structure 

摘      要：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.