Green function theory

Figure 4 Overview of several theoretical predictions for the SE Brueckner-Hartree-Fock (continuous choice) with Reid93 potential (circles), self-consistent Green function theory with Reid93 potential (full line), variational calculation from [9] with Argonne Avl4 potential (dashed line), DBHF calculation from [16] (triangles), relativistic mean-field model from [22] (squares), effective field theory from [23] (dash-dotted fine).

P. A. Derosa, and J. M. Seminario, Electron transport through single molecules scattering treatment using density functional and green function theories, J. Phys. Chem. B 105, 471 —481 (2001). 

Doyen, G., et al. (1993), Green-function theory of scanning tunneling microscopy Tunnel current and current density for clean metal surfaces, Phys. Rev., 47, 9778-9790. 

S.G. Davison, K.W. Sulston, in Green Function Theory of Chemisorption, Springer-Verlag, London, in press. 

The zeroth-order wavefunction of an excited state in an extended system cannot be described by a single determinant since the energies of the excited determinants form continuous bands. The states associated with the same band are degenerate since the energy difference between two adjacent states is an infinitesimal number. Thus, to calculate the energy spectrum of excited states, one needs to use degenerate MBPT, two-particle green function theory or a method like EOM-CC [5],... 

In this chapter, we develop a non-equilibrium superoperator Green function theory... 

In this definition, the response function is given by Green function theory as... 

The continuous electronic states of macroscopic contacts affect the discrete electronic states of isolated molecules calculated by solving the Schrodinger equation thus, a combination of Density Functional Theory and Green function theory (DFT-GF) is used to obtain the electrical properties of the metal-molecule-metal junction. 

Within Green function theory, many-electron effects can be introduced through a non-local and energy-dependent self-energy operator [15]. Since the self-energy is hard to calculate, various approximations are introduced and among the simplest ones is the so-called GW approximation, which is derived from many-body perturbation theory. Although the GW approximation offers in principle a sophisticated account of the electron correlation effects, practical realizations are commonly also based on the LDA method. 

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