By J.R. Sabin (Eds.)

ISBN-10: 0120348489

ISBN-13: 9780120348480

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**Additional info for Advances in Quantum Chemistry**

**Example text**

J. Monkhorst nm(k) are band occupation numbers, and Jmn ðQ; kÞ Z 1 X hmjK 00 C ki hK 00 C k C Qjni v0 K00 (32) and K1 in equation (31) is chosen such that (kKqCK1) is within the FBZ. With equation (21) the Jmn can be reduced to corresponding quantities involving the basis functions jpi and PWs; we leave out details, except to stress that all the terms in equation (31) are analytic, converge well and for core–core-like elements real space evaluation can be done accurately. When equidistant special reciprocal space grids are chosen [6], sums/differences of vectors on this grid also are on this grid.

Density of States and Transmission in Molecular Transport Junctions 25 The Hamiltonian in second quantized notation is X C tij a^i a^j ; H^ el Z (5) i; j ^i Þ describes the creation (annihilation) of an electron at site i in the where a^C i ða molecule. In this chapter, we will investigate homogeneous, one-dimensional, single-band models defined by the Hamiltonian H^ 1D Z 3 n X iZ1 ^i K t a^C i a nK1 X ^iC1 C a^C ^i Þ: ða^C i a iC1 a (6) iZ1 Here, n is the number of sites, 3 is the energy of the sites, t is the hopping parameter.

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