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We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
Gaussian process (GP) is a powerful modeling method with applications in machine learning for various engineering and non-engineering fields. Despite numerous benefits of modeling using GPs, the computational complexity associated with GPs…
Accurate free-energy calculations are essential for predicting thermodynamic properties and phase stability, but existing methods are limited: phonon-based approaches neglect anharmonicity and liquids, while molecular dynamics (MD) is…
We study the general scheduling problem (GSP) which generalizes and unifies several well-studied preemptive single-machine scheduling problems, such as weighted flow time, weighted sum of completion time, and minimizing the total weight of…
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…
The quantum approximate optimization algorithm (QAOA) is a variational quantum algorithm, where a quantum computer implements a variational ansatz consisting of $p$ layers of alternating unitary operators and a classical computer is used to…
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…
On the basis of the self-consistent calculation scheme for the electron self-energy with the use of the three-point vertex function always satisfying the Ward identity, we find that the obtained quasiparticle dispersion in the normal state…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
Data is generated at an unprecedented rate surpassing our ability to analyze them. The database community has pioneered many novel techniques for Approximate Query Processing (AQP) that could give approximate results in a fraction of time…
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods scale as a high-order…
Accurately solving the Schr\"odinger equation remains a central challenge in computational physics, chemistry, and materials science. Here, we propose an alternative eigenvalue problem based on a system's autocorrelation function, avoiding…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Using the recently developed version of the GW method employing the one-site approximation and self-consistent quasiparticle basis set we calculated the electronic structure of 3d and 4d transition metals at experimental atomic volumes. The…
A method for performing variable-width (thawed) Gaussian wavepacket (GWP) variational dynamics on machine-learned potentials is presented. Instead of fitting the potential energy surface (PES), the anharmonic correction to the global…
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…
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…
This paper is concerned with the optimal identification problem of dynamical systems in which only quantized output observations are available under the assumption of fixed thresholds and bounded persistent excitations. Based on a…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…