Normalization of exact quasiparticle wave functions in the Green's function method guaranteed by the Ward identity

Takeru Nakashima, Hannes Raebiger, Kaoru Ohno

It has been a long-standing problem in $N$-electron systems as to how to solve the Dyson equation with the quasiparticle wave functions defined as $\ensuremath{\langle}\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{0}^{N}\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\ensuremath{\psi}}_{s}(\mathbit{r})\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{\ensuremath{\nu}}^{N+1}\phantom{\rule{0.16em}{0ex}}\ensuremath{\rangle}$ and $\ensuremath{\langle}\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{\ensuremath{\mu}}^{N\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\ensuremath{\psi}}_{s}(\mathbit{r})\phantom{\rule{0.16em}{0ex}}|\phantom{\rule{0.16em}{0ex}}{\mathrm{\ensuremath{\Psi}}}_{0}^{N}\phantom{\rule{0.16em}{0ex}}\ensuremath{\rangle}$, which are not mutually orthogonal and have a norm less than 1. We show that quasiparticle wave functions without multiple excitations can exactly be normalized to unity owing to the Ward identity and the vertex function in $(\mathbit{q},{\ensuremath{\omega}}^{\ensuremath{'}}\ensuremath{-}\ensuremath{\omega})\ensuremath{\rightarrow}0$, although they are not necessarily mutually orthogonal. Since they satisfy an eigenvalue equation with the hermitized self-energy due to Baym-Kadanoff's conservation laws, the present theory can be regarded as an extension of the Kohn-Sham density functional theory, with correlated, interacting, one-electron orbitals.

Julia Wildeboer

G. Morandi, Francesco Napoli

Sohrab Ismail‐Beigi

The well-known and well-used Density Functional Theory (DFT) is a variational theory for the ground-state. There are no guarantees that it delivers good results for excited state properties such as quasiparticle energies or wave function. All that is guaranteed is that the total energy is exact, the chemical potential is correct, and that the eective electronic states (Kohn-Sham states) generate the right electron density at the variational minimum. Luttinger-Ward approaches to electronic structure are attractive as beyond-DFT schemes since, in principle, they oer a variational functional of the one-electron Green’s function that yields both the correct total energy and all one-particle properties at the variational extremum. However, compared to DFT, these methods face a number of additional challenges beyond the familiar problem of choosing an exchange-correlation functional: (a) they have a much greater computational cost compared to DFT, (b) one must choose some set of trial Green’s functions, and (c) one must locate an extremum (not necessarily a minimum). This talk aims both to be pedagogical and to provide a summary of our most recent work in this area. We focus mainly on the random-phase approximation (RPA) for the correlation functional which yields the GW self-energy for the Green’s function. We will describe ecient approaches for computing the RPA correlation energy; how various types of approximations to the correlation energy create a ladder of approximate self-energy operators and what type of physics is included in these approximations (exchange, screening, Hubbard U, etc.); and how the extremization is in fact highly problematic. We will end with some ideas for making practical progress with the extremization and their relation to the successful Quasiparticle Self-consistent GW (QSGW) scheme [1].

Marian Apostol

Guangzhao Zhou, Zhao-bing SU

The Dyson equation satisfied by the closed--time-path Green's function of the order parameters is considered. The transport equation for the number density of the quasiparticles is written down in a general but simple form. With use of the path-interal formulation for the generating functional of these Green's function, the Ward-Takahashi identites are deduced.