Related papers: Potential energy surfaces from many-body functiona…
The performance of many-body perturbation theory for calculating ground-state properties is investigated. We present fully numerical results for the electron gas in three and two dimensions in the framework of the GW approximation. The…
We report the bulk and surface properties of lithium computed within a full potential LCGTO formalism using both density functional theory and the Hartree-Fock approximation. We examine the convergence of computed properties with respect to…
This work reviews recent advances in the analytical treatment of the continuum spectrum of correlated few-body non-relativistic Coulomb systems. The exactly solvable two-body problem serves as an introduction to the non-separable…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled…
In theoretical studies of two-dimensional (2D) systems, the Mermin-Wagner theorem prevents continuous symmetry breaking at any finite temperature, thus forbidding a Landau phase transition at a critical temperature $T_c$. The difficulty…
This short paper summarizes a calculational method for obtaining the dynamical properties of many-body theories formulated in terms of (unrenormalized) bare propagators (and more generally, in terms of meromorphic functions, or convolutions…
We present a construction of a mean-field theory for thermodynamic and spectral properties of correlated electrons reliable in the strong-coupling limit. We introduce an effective interaction determined self-consistently from the reduced…
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure require a precise knowledge of the self…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
By introducing a set of auxiliary equations representing a many-body system, we have derived an extension of the Kohn-Sham scheme for the density functional theory. These equations consist of a Kohn-Sham-type equation determining…
In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the…
Progress toward the solution of the strongly correlated electron problem has been stymied by the exponential complexity of the wave function. Previous work established an exact two-body exponential product expansion for the ground-state…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
The known analytical properties of the Green's function and self-energy rule out an ambiguity of the self-energy. The noninteracting Green's functions obtained by Kozik et al. in arXiv:1407.5687 likely have pathological properties.
We develop a causal optimization method that ensures causality in numerical calculations of Green's functions in interacting electron systems. Our method removes noncausality of numerical data by finding causal functions closest to the…
We analyze the role of spatial electronic correlations and, in particular, of the magnetic fluctuations in Mott insulators. A half-filled Hubbard model is solved at large strength of the repulsion U on a two-dimensional square lattice using…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
We present the fundamental techniques and working equations of many-body Green's function theory for calculating ground state properties and the spectral strength. Green's function methods closely relate to other polynomial scaling…