A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method has recently been developed by us. In this method, the integrals related to the exchange-correlation part are obtained by higher order many-center expansions and all the integrals can be obtained by the interpolation of the look-up tables. The speed of the calculation is also enhanced by using a better way to choose the integrals in the look-up tables. It is shown that the calculated molecular equilibrium geometries and the reaction energies for hydrogenation reactions are very close to those from the usual density functional theory calculations. © Springer-Verlag Berlin Heidelberg 2007.
CITATION STYLE
Tu, Y., Nilsson, L., & Laaksonen, A. (2007). A highly efficient ab initio tight-binding-like approximate density-functional quantum mechanical method. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 4699 LNCS, pp. 100–108). Springer Verlag. https://doi.org/10.1007/978-3-540-75755-9_12
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