Elstner M
Physical and Theoretical Chemistry, Technical University of Braunschweig, D-38106 Braunschweig, Germany.
J Phys Chem A. 2007 Jul 5;111(26):5614-21. doi: 10.1021/jp071338j. Epub 2007 Jun 12.
The approximate SCC-DFTB method (Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, Th.; Suhai, S.; Seifert, G. Phys. Rev. B 1998, 58, 7260) is derived from DFT by a second-order expansion of the total energy expression. In this article, basic approximations and assumptions underlying the DFTB method are discussed in detail, and further extensions to include third-order terms are proposed. Further, the SCC-DFTB and semiempirical NDDO formalisms are compared to elucidate similarities and differences.
近似SCC-DFTB方法（埃尔斯特纳，M.；波雷扎格，D.；容尼克，G.；埃尔斯特纳，J.；豪克，M.；弗劳恩海姆，Th.；苏海，S.；塞弗特，G.《物理评论B》1998年，第58卷，7260页）是通过对总能量表达式进行二阶展开从密度泛函理论（DFT）推导而来的。在本文中，将详细讨论DFTB方法背后的基本近似和假设，并提出进一步扩展以纳入三阶项。此外，还对SCC-DFTB和半经验NDDO形式体系进行了比较，以阐明它们的异同。
