Molecules with dipoles in periodic boundary conditions in a tetragonal cell. (31st May 2019)

• Record Type: Journal Article
• Authors: Rutter, M J
• Is Part Of: Journal of physics. Volume 31:Number 33(2019)
• Publication Date: 2019-05-31
• Subjects: dipole corrections -- periodic boundary conditions -- plane wave DFT; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ab20e1
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential periodic. This has an impact on the total energy of the system, and on any other attribute which would respond to an electric field. Simple corrections are known for 0D systems embedded in a cubic geometry, and 2D slab systems. This paper shows how the 0D result can be extended to tetragonal geometries, and that for a particular c / a ratio the correction is zero. It also considers an exponential error term absent from the usual consideration of 2D slab geometries, and discusses an empirical form for this.