Premium
Accurate Kohn–Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling
Author(s) -
Briddon P. R.,
Rayson M. J.
Publication year - 2011
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201046147
Subject(s) - kohn–sham equations , implementation , convergence (economics) , current (fluid) , code (set theory) , density functional theory , tight binding , kernel (algebra) , computer science , basis (linear algebra) , theoretical computer science , physics , mathematics , electronic structure , engineering , set (abstract data type) , electrical engineering , programming language , quantum mechanics , pure mathematics , economic growth , geometry , economics
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.