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

N. Nakaoka, K. Tada, S. Watanabe, H. Fujita, Kazuyuki Watanabe

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

A new approach developed to overcome the conceptual difficulty of the density functional theory (DFT) in seeking the electronic states under bial voltage is presented. The new approach is defined as the partitioned real-space density functional (PRDF) method. The method can be applied to multielectrode systems and enables the investigation of ionic systems with computational efficiency.

Original languageEnglish
Pages (from-to)540-543
Number of pages4
JournalPhysical Review Letters
Volume86
Issue number3
DOIs
Publication statusPublished - 15 Jan 2001

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