Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

P. R. Briddon, M. J. Rayson

doi:10.1002/pssb.201046147

Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling

DOI Web Site Web Site 被引用文献2件

書誌事項

公開日: 2010-12-15

権利情報

http://onlinelibrary.wiley.com/termsAndConditions#vor

DOI

10.1002/pssb.201046147

公開者: Wiley

この論文をさがす

CiNii Books

説明

<jats:title>Abstract</jats:title><jats:p>We present a review of methodological and implementation details of the AIMPRO Kohn–Sham density functional code. It is demonstrated that full Kohn–Sham density functional theory calculations can be performed in a time only marginally greater than tight binding implementations and a route is opened to achieve full and demonstrable convergence with respect to basis size. Topics covered will include both the kernel and functionality of the current code, a discussion of recent developments as well as future research directions and perspectives. Also, a broad discussion regarding the application of these methods is made that, it is hoped, will serve as a useful guide to application specialists.</jats:p>