Related papers: Full-Frequency GW without Frequency
Next-generation gravitational wave (GW) experiments will explore higher frequency ranges, where GW wavelengths approach the size of the detector itself. In this regime, GWs may be detected not just through the well-known mechanical…
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 family of Green's function methods based on the $GW$ approximation has gained popularity in the electronic structure theory thanks to its accuracy in weakly correlated systems combined with its cost-effectiveness. Despite this,…
Quantum amplitude estimation is a key sub-routine of a number of quantum algorithms with various applications. We propose an adaptive algorithm for interval estimation of amplitudes. The quantum part of the algorithm is based only on…
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…
Exact Gaussian Process (GP) regression has O(N^3) runtime for data size N, making it intractable for large N. Many algorithms for improving GP scaling approximate the covariance with lower rank matrices. Other work has exploited structure…
An attempt has been made in this paper to modify Grover's Algorithm to find the binary string solutions approximating a target cost value. In that direction, new Controlled Oracle and the Local Diffusion Operator are suggested, apart from…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
For large-scale eigenvalue problems requiring many mutually orthogonal eigenvectors, traditional numerical methods suffer substantial computational and communication costs with limited parallel scalability, primarily due to explicit…
The Gromov-Wasserstein (GW) problem is a variant of the classical optimal transport problem that allows one to compute meaningful transportation plans between incomparable spaces. At an intuitive level, it seeks plans that minimize the…
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…
We develop efficient and high-order accurate solvers for the Helmholtz equation on complex geometry. The schemes are based on the WaveHoltz algorithm which computes solutions of the Helmholtz equation by time-filtering solutions of the wave…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
Grover's algorithm is a fundamental quantum algorithm that offers a quadratic speedup for the unstructured search problem by alternately applying physically implementable oracle and diffusion operators. In this paper, we reformulate the…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
Based on an exact functional form derived for the three-point vertex function $\Gamma$, we propose a self-consistent calculation scheme for the electron self-energy with $\Gamma$ always satisfying the Ward identity. This scheme is basically…
Large-scale eigenvalue problems arise in various fields of science and engineering and demand computationally efficient solutions. In this study, we investigate the subspace approximation for parametric linear eigenvalue problems, aiming to…
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…
Many-body perturbation theory is a powerful method to simulate electronic excitations in molecules and materials starting from the output of density functional theory calculations. By implementing the theory efficiently so as to run at…