Related papers: Practical error bounds for properties in plane-wav…
In recent years, half precision floating-point arithmetic has gained wide support in hardware and software stack thanks to the advance of artificial intelligence and machine learning applications. Operating at half precision can…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…
The electroweak corrections at the order of $O(\alpha_{ew}m_{t(b)}^2/m_W^2)$ to the partial widths of the $\tilde{t}_2 \to \tilde{g} + t$ and $\tilde{g} \to \tilde{t}_1 + \bar{t} $ decays (depending on the masses of the particles involved)…
In this paper, we revisit approximation properties of piecewise polynomial spaces, which contain more than ${\cal P}_{r-1}$ but not ${\cal P}_r$. We develop more accurate upper and lower error bounds that are sharper than those used in…
We introduce a new basis function (the spherical gaussian) for electronic structure calculations on spheres of any dimension $D$. We find \alert{general} expressions for the one- and two-electron integrals and propose an efficient…
Describing and simulating acoustic wave propagation can be difficult and time consuming; especially when modeling three-dimensional (3D) problems. As the propagating waves exit the computational domain, the amplitude needs to be…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
We derive a posteriori error estimates for the hybridizable discontinuous Galerkin (HDG) methods, including both the primal and mixed formulations, for the approximation of a linear second-order elliptic problem on conforming simplicial…
We present an explicit solver of the three-dimensional screened and unscreened Poisson's equation which combines accuracy, computational efficiency and versatility. The solver, based on a mixed plane-wave / interpolating scaling function…
Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations --- alongside impressive results using machine learning techniques for computation --- hybridizing…
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.…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
We present a fully computable a posteriori error estimator for piecewise linear finite element approximations of reaction-diffusion problems with mixed boundary conditions and piecewise constant reaction coefficient formulated in arbitrary…
In this paper, we propose a computable error estimate of the Gross-Pitaevskii equation for ground state solution of Bose-Einstein condensates by general conforming finite element methods on general meshes. Based on the proposed error…
A method is presented to investigate diffraction of an electromagnetic plane wave by an infinitely thin infinitely conducting circular cylinder with longitudinal slots. It is based on the use of the combined boundary conditions method that…
Fully non-linear, plane-symmetric exact solutions of the Einstein equations describing the scattering of gravitational and electromagnetic waves have existed for many years. For these closed-form solutions to be found, idealized wave…
We present a semi-analytical approach to compute quasi-guided elastic wave modes in horizontally layered structures radiating into unbounded fluid or solid media. This problem is of relevance, e.g., for the simulation of guided ultrasound…
We study parameter estimation with post-Newtonian (PN) gravitational waveforms for the quasi-circular, adiabatic inspiral of spinning binary compact objects. The performance of amplitude-corrected waveforms is compared with that of the more…
For conforming finite element approximations of the Laplacian eigenfunctions, a fully computable guaranteed error bound in the $L^2$ norm sense is proposed. The bound is based on the a priori error estimate for the Galerkin projection of…