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

作者：Briddon P R^*; Rayson M J

来源：Physica Status Solidi (B) Basic Research, 2011, 248(6): 1309-1318.

DOI：10.1002/pssb.201046147

• density functional theory
• electronic structure
• filter diagonalisation
• large-scale calculations

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.

• 出版日期2011-6