Related papers: Joint Approximate Diagonalization approach to Quas…
We establish quantitative Green's function estimates for a class of quasi-periodic (QP) operators on $\mathbb{Z}^d$ with certain slowly decaying long-range hopping and analytic cosine type potentials. As applications, we prove the…
Here we review the many aspects and distinct phenomena associated to quantum dynamics on general graph structures. For so, we discuss such class of systems under the energy domain Green's function ($G$) framework. This approach is…
We present first-principles calculations of the impact ionization rate (IIR) in the $GW$ approximation ($GW$A) for semiconductors. The IIR is calculated from the quasiparticle (QP) width in the $GW$A, since it can be identified as the decay…
The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous…
We propose two schemes for interpolation of the one-particle Green's function (GF) calculated within coupled-cluster singles and doubles (CCSD) method for a periodic system. They use Wannier orbitals for circumventing huge cost for a large…
We introduce stochastic GW with the orthogonalized projector augmented-wave method (OPAW-sGW). This implementation enables accurate quasiparticle band gaps on significantly coarser real-space grids than norm-conserving pseudopotential sGW…
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…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the $\Delta$-Self-Consistent-Field method based on density functional theory (DFT), and the GW…
We develop Green's function formalism to describe continuous multi-layered quasi-one-dimensional setups described by piece-wise constant single-particle Hamiltonians. The Hamiltonians of the individual layers are assumed to be quadratic…
The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…
With a new unifying model for layered rotating shallow-water (RSW) and quasi-geostrophic (QG) equations, this paper sheds light on the relation between these two sets of equations. We propose here a new formulation of the quasi-geostrophic…
The single-particle Green's function (GF) of mesoscopic structures plays a central role in mesoscopic quantum transport. The recursive GF technique is a standard tool to compute this quantity numerically, but it lacks physical transparency…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
A new approximation method for inverting the Poisson's equation is presented for a continuously distributed and finite-sized source in an unbound domain. The advantage of this image multipole method arises from its ability to place the…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…