Related papers: Low-scaling $GW$ with benchmark accuracy and appli…
We present a parameter estimation framework for gravitational wave (GW) signals that brings together several ideas to accelerate the inference process. First, we use the relative binning algorithm to evaluate the signal-to-noise-ratio…
We introduce an alternative route to quasiparticle self-consistent $GW$ calculations ($\mathrm{qs}GW$) on the basis of a Joint Approximate Diagonalization of the one-body $GW$ Green's functions $G(\varepsilon_n^{QP})$ taken at the input…
The $GW$ approximation has become an important tool for predicting charged excitations of isolated molecules and condensed systems. Its popularity can be attributed to many factors, including a favorable scaling and relatively good…
We introduce a family of all-electron Gaussian basis sets, augmented MOLOPT, optimized for excited-state calculations on large molecules. We generate these basis sets by augmenting existing STO-3G, STO-6G, and MOLOPT basis sets optimized…
Convincing evidence of a stochastic gravitational wave (GW) background has been found by the NANOGrav Collaboration in the 15-year data set. From this signal, we can evaluate the possibility of its source being from the early Universe…
We derive a low-scaling $G_0W_0$ algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its implementation in the Slater type orbital (STO) based Amsterdam…
We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…
The GW approximation is a well-known method to improve electronic structure predictions calculated within density functional theory. In this work, we have implemented a computationally efficient GW approach that calculates central…
We study small field models of inflation, which, against previous expectations, yield significant Gravitational Wave (GW) signal while reproducing other measured observable quantities in the Cosmic Microwave Background (CMB). We numerically…
An accurate force field is the key to the success of all molecular mechanics simulations on organic polymers and biomolecules. Accuracy beyond density functional theory is often needed to describe the intermolecular interactions, while most…
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in…
The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
A new weak Galerkin (WG) finite element method for solving the second-order elliptic problems on polygonal meshes by using polynomials of boundary continuity is introduced and analyzed. The WG method is utilizing weak functions and their…
We present a quasiparticle self-consistent $GW$ (QSGW) implementation for periodic systems based on crystalline Gaussian basis sets. Our QSGW approach is based on a full-frequency analytic continuation GW scheme with Brillouin zone sampling…
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the…
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 analyze deficiencies of commonly used Coulomb approximations in Generalized Born solvation energy calculation models and report a development of a new fast surface-based method (FSBE) for numerical calculations of the solvation energy of…
The Gromov--Wasserstein (GW) distance and its fused extension (FGW) are powerful tools for comparing heterogeneous data. Their computation is, however, challenging since both distances are based on non-convex, quadratic optimal transport…