Related papers: Robust analytic continuation approach to many-body…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
We describe the following new features which significantly enhance the power of the recently developed real-space imaginary-time GW scheme (Rieger et al., Comp. Phys. Commun. 117, 211 (1999)) for the calculation of self-energies and related…
In recent years, the $GW$ method has emerged as a reliable tool for computing core-level binding energies. The contour deformation (CD) technique has been established as an efficient, scalable, and numerically stable approach to compute the…
We develop a reliable parameter-free analytic continuation method for quantum many-body calculations. Our method is based on a kernel grid, a causal spline, a regularization using the second-derivative roughness penalty, and the L-curve…
By analytically continuing the coupling constant $g$ of a coupled quantum theory, one can, at least in principle, arrive at a state whose energy is lower than the ground state of the theory. The idea is to begin with the uncoupled $g=0$…
The method of analytical continuation from imaginary to real chemical potential is tested in 2-color QCD. In comparison to previous studies in the same theory, an exact updating algorithm is used and simulations are performed closer to the…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
The term analytic continuation emerges in many branches of Mathematics, Physics, and, more generally, applied Science. Generally speaking, in many situations, given some amount of information that could arise from experimental or numerical…
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…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
Within the imaginary-time theory for nonequilibrium in quantum dot systems the calculation of dynamical quantities like Green's functions is possible via a suitable quantum Monte-Carlo algorithm. The challenging task is to analytically…
The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach,…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
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…
We present a simple and accurate GW implementation based on a combination of a Laplace transformation (LT) and other acceleration techniques used in post-SCF quantum chemistry, namely, natural auxiliary functions and the frozen-core…
We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a…