Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling
Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling
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DOI：
10.1002/pssb.201046147
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发表时间：
2011-06-01
影响因子：
1.6
通讯作者：
Rayson, M. J.
中科院分区：
文献类型：
--
作者：
Briddon, P. R.;Rayson, M. J.
我们提出了一个审查的方法和实施细节的AIMPRO Kohn-Sham密度函数代码。它表明，完整的Kohn-Sham密度泛函理论计算可以在一个时间内进行，只有稍微大于紧束缚的实现和路线是开放的，以实现全面和可证明的收敛相对于基础的大小。所涵盖的主题将包括当前代码的内核和功能，最近的发展以及未来的研究方向和前景的讨论。此外，关于这些方法的应用进行了广泛的讨论，它是希望，将作为一个有用的指导应用专家。(C)2011 WILEY-VCH Verlag GmbH & Co. KGaA，魏因海姆
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. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim