Download A tribute to the life and work of Per-Olov Löwdin by John R Sabin; Erkki Brändas; Per Olov Löwdin PDF

By John R Sabin; Erkki Brändas; Per Olov Löwdin

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Evenson and M. Karplus, J. Chem. Phys. 96, 5272 (1992). 70. A. Stuehebrukhov, J. Chem. Phys. 104, 8424 (1996); 105, 10819 (1996); 107, 6495 (1997); 108, 8499 (1998); Int. J. Quant. Chem. 77, 16-26 (2000). 71. S. Davydov phys. stat. sol. (b) 90, 457-464 (1978). 72. R. Landauer, IBMJ. Res. 32, 306 (1992); Phys. Seripta T42, 110 (1992). 73. S. Datta, Electron Transport in Mesoscopie Systems, Cambridge University Press, London, New York, 1995. 74. P. Samantha, W. Tian, S. I. P. Kubiak, Phys. Rev. B 53, R7626 (1996).

Ij = s ~ l n i n j 02SN ' OT~iOnj (26) E Tij;ij = (N j(i

The natural orbitals of the AGP are the same as those of the geminal, but the eigenvalues of D 1 (g:¢) are of course different. We can write DI(gN) =~Nj[xjx~q-Xj+sX~+s] j=l 2s (20) = ~_Nkxk(1)X*k(l' ) = 7(111' ) k=l with Nj = S~lnj OSN ' (21) Onj " The two-electron reduced density matrix of the AGP can be brought to an interesting form, called, "Box and Tail" with B ann s x s matrix and T a diagonal matrix of dimension 2s(s - l) achieved with a particular ordering of the natural orbitals. ij = s ~ l n i n j 02SN ' OT~iOnj (26) E Tij;ij = (N j(i

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