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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 construct quantum circuits which exactly encode the spectra of correlated electron models up to errors from rotation synthesis. By invoking these circuits as oracles within the recently introduced "qubitization" framework, one can use…
The $GW$ approximation to many-body perturbation theory is a reliable tool for describing charged electronic excitations, and it has been successfully applied to a wide range of extended systems for several decades using a plane-wave basis.…
Favorably scaling numerical time-dependent many-electron techniques such as time-dependent density functional theory (TDDFT) with adiabatic exchange-correlation potentials typically fail in capturing highly correlated electron dynamics. We…
We present the numerical methods and GPU-accelerated implementation underlying a Total Lagrangian finite element framework for finite-deformation flexible multibody dynamics, introduced in the companion paper [1]. The framework supports…
We present analytic estimates of the performances of various approximate quantum error correction schemes for the generalized amplitude damping (GAD) qubit channel. Specifically, we consider both stabilizer and nonadditive quantum codes.…
The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They…
This paper is devoted to numerical approximations for the wave equation with a multiscale character. Our approach is formulated in the framework of the Localized Orthogonal Decomposition (LOD) interpreted as a numerical homogenization with…
In the present paper, we propose an efficient numerical scheme for Gutzwiller method for multi-band Hubbard models with general onsite Coulomb interaction. Following the basic idea of Deng et al. [Phys. Rev. B 79, 075114 (2009)] and…
Accurate and inexpensive Reduced Order Models (ROMs) for forecasting turbulent flows can facilitate rapid design iterations and thus prove critical for predictive control in engineering problems. Galerkin projection based Reduced Order…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
The accuracy of the many-body perturbation theory GW formalism to calculate electron-phonon coupling matrix elements has been recently demonstrated in the case of a few important systems. However, the related computational costs are high…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold…
We present a quantum algorithm for estimating the amplitude content of user-specified sequency bands in quantum-encoded signals. The method employs a sequency-ordered Quantum Walsh-Hadamard Transform (QWHT), a comparator-based oracle that…
This paper presents a novel multi-scale method for elliptic partial differential equations with arbitrarily rough coefficients. In the spirit of numerical homogenization, the method constructs problem-adapted ansatz spaces with uniform…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
The dependence of ab initio many-body perturbation theory within the $GW$ approximation on the eigensystem used in calculating quasiparticle corrections limits this method's predictive power. Here, we investigate the accuracy of the…
Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…