Related papers: The GW method
We apply a recently developed quasiparticle self-consistent $GW$ method (QSGW) to Gd, Er, EuN, GdN, ErAs, YbN and GdAs. We show that QSGW combines advantages separately found in conventional $GW$ and LDA+$U$ theory, in a simple and fully…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is…
The decay properties of the one-particle Green function in real space and imaginary time are systematically studied for solids. I present an analytic solution for the homogeneous electron gas at finite and at zero temperature as well as…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
We introduce Gutzwiller conjugate gradient minimization (GCGM) theory, an ab initio quantum many-body theory for computing the ground-state properties of infinite systems. GCGM uses the Gutzwiller wave function but does not use the commonly…
Novel results for the self-consistent single-particle spectral function and self-energy are presented for non-degenerate one-component Coulomb systems at various densities and temperatures. The GW^0-method for the dynamical self-energy is…
One-particle Green's function methods can model molecular and solid spectra at zero or non-zero temperatures. One-particle Green's functions directly provide electronic energies and one-particle properties, such as dipole moment. However,…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…
I review the application of self-consistent Green's functions methods to study the properties of infinite nuclear systems. Improvements over the last decade, including the consistent treatment of three-nucleon forces and the development of…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…
Precise predictions of atomic energy levels require the use of QED, especially in highly-charged ions, where the inner electrons have relativistic velocities. We present an overview of the two-time Green's function method; this method…
Although the GW approximation is recognized as one of the most accurate theories for predicting materials excited states properties, scaling up conventional GW calculations for large systems remains a major challenge. We present a powerful…
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…