DV-X@a for Advanced NANO materials and other Interesting by Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika

By Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika Sekine (Eds.)

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A. Kuwabara, S. Yokota, Y. Ikuhara and T. Sakuma, Mater. Sci. Forum, 357-359 399 (2001). 20. H. Yoshida, Y. Ikuhara and T. Sakuma, Phil. Mag. , 76 9 (1997). 21. H. Yoshida, Y. Ikuhara and T. Sakuma, Phil. Mag. , 79 249 (1999). 22. H. Yoshida, Y. Ikuhara and T. Sakuma, J. Mater. , 13 2597 (1998). 23. L. Gall, B. Lesage and J. Bernardini, Phil. , A70 761 (1994). 24. D. Prot and C. Monty, Phil. , A73 899 (1996). 25. H. Yoshida, Y. Ikuhara and T. Sakuma, J. lnorg. , 1 229 (1999). 26. Y. Ikuhara, H.

Adachi, M. Tsukada and C. Satoko, J. Phys. Soc. , 45 875 (1978). 19. A. Kuwabara, S. Yokota, Y. Ikuhara and T. Sakuma, Mater. Sci. Forum, 357-359 399 (2001). 20. H. Yoshida, Y. Ikuhara and T. Sakuma, Phil. Mag. , 76 9 (1997). 21. H. Yoshida, Y. Ikuhara and T. Sakuma, Phil. Mag. , 79 249 (1999). 22. H. Yoshida, Y. Ikuhara and T. Sakuma, J. Mater. , 13 2597 (1998). 23. L. Gall, B. Lesage and J. Bernardini, Phil. , A70 761 (1994). 24. D. Prot and C. Monty, Phil. , A73 899 (1996). 25. H. Yoshida, Y.

Non-divide-and-conquer) DF calculations. This comparison allows an assessment of the accuracy of the method. The reactive properties we will be looking at in particular are: Partial atomic charges and densities of states (DOS) as well as Fukui-type differentials of these with respect to change of the total number of electrons in the system. 0 au, which results in these fragments containing in addition to the reference atoms, an average of 30-50 buffer atoms. These DAC calculations are then compared in Table 1 with the results of a traditionally performed "all-in-one" calculation which in every respect represents the DAC RB ---,oo limit.

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