Related papers: Low-scaling $GW$ with benchmark accuracy and appli…
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…
The quantum nature of the electromagnetic field imposes a fundamental limit on the sensitivity of optical precision measurements such as spectroscopy, microscopy, and interferometry. The so-called quantum limit is set by the zero-point…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
This paper analyses the GW method for finite electronic systems. In a first step, we provide a mathematical framework for the usual one-body operators that appear naturally in many-body perturbation theory. We then discuss the GW equations…
One of the open issues of the standard cosmological model is the value of the cosmic dipole measured from the Cosmic Microwave Background (CMB), as well as from the number count of quasars and radio sources. These measurements are currently…
We perform $GW$ calculations on atoms and diatomic molecules at different levels of self-consistency and investigate the effects of self-consistency on total energies, ionization potentials and on particle number conservation. We further…
Nonlinear boolean equation systems play an important role in a wide range of applications. Grover's algorithm is one of the best-known quantum search algorithms in solving the nonlinear boolean equation system on quantum computers. In this…
We propose an efficient $\epsilon$-differentially private algorithm, that given a simple {\em weighted} $n$-vertex, $m$-edge graph $G$ with a \emph{maximum unweighted} degree $\Delta(G) \leq n-1$, outputs a synthetic graph which…
A GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and V$_2$O$_3$…
Electromagnetic hot-spots at ultra-narrow plasmonic nanogaps carry immense potential to drive detection limits down to few molecules in sensors based on surface enhanced Raman or Fluorescence spectroscopies. However, leveraging the EM…
The direct detection of gravitational waves by the LIGO-Virgo collaboration has opened a new window with which to measure cosmological parameters such as the Hubble constant $H_0$, and also probe general relativity on large scales. In this…
As ground-based gravitational-wave (GW) detectors improve in sensitivity, gravitational-wave background (GWB) signals will progressively become detectable. Currently, searches for the GWB model the signal as a power law; however, deviations…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
Resonant metasurfaces are an attractive platform for enhancing the non-linear optical processes, such as second harmonic generation (SHG), since they can generate very large local electromagnetic fields while relaxing the phase-matching…
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is achieved by rigorously expanding the…
Geometric graph neural networks (GNNs) excel at capturing molecular geometry, yet their locality-biased message passing hampers the modeling of long-range interactions. Current solutions have fundamental limitations: extending cutoff radii…
The exponential and Gaussian functions are among the most fundamental and important operations, appearing ubiquitously throughout all areas of science, engineering, and mathematics. Whereas formally, it is well-known that any function may…
In [Meurant, Pape\v{z}, Tich\'y; Numerical Algorithms 88, 2021], we presented an adaptive estimate for the energy norm of the error in the conjugate gradient (CG) method. In this paper, we extend the estimate to algorithms for solving…