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A radial basis function (RBF) based sequential surrogate reliability method (SSRM) is proposed, in which a special optimization problem is solved to update the surrogate model of the limit state function (LSF) iteratively. The objective of…
Reduced-basis methods (RB methods or RBMs) form one of the most promising techniques to deliver numerical solutions of parametrized PDEs in real-time performance with reasonable accuracy. For incompressible flow problems, RBMs based on LBB…
In recent years, reduced basis methods (RBMs) have been adapted to the many-body eigenvalue problem and they have been used, largely in nuclear physics, as fast emulators able to bypass expensive direct computations while still providing…
We propose an efficient algorithm for density fitting of Bloch waves for Hamiltonian operators with periodic potential. The algorithm is based on column selection and random Fourier projection of the orbital functions. The computational…
Density fitting (DF), also known as the resolution of the identity (RI), is a widely used technique in quantum chemical calculations with various types of atomic basis sets - Gaussian-type orbitals, Slater-type orbitals, as well as…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
In this paper, we present a spectral method based on Radial Basis Functions (RBFs) for numerically solving the fully nonlinear 1D Serre Green-Naghdi equations. The approximation uses an RBF discretization in space and finite differences in…
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…
We introduce a novel energy functional for ground-state electronic-structure calculations. Its fundamental variables are the natural spin-orbitals of the implied singlet many-body wave function and their joint occupation probabilities. The…
In this article we present a modification of classical Radial Basis Function (RBF) interpolation techniques aimed at reducing oscillations near discontinuities in one and two dimensions. Our approach introduces an adaptive mechanism by…
This paper introduces a new conceptual framework that recasts surface roughness effects as a "ray deflection function" (RDF) which can be statistically represented through a modified Zernike-Fourier hybrid approach that directly connects…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Topological properties of solid-state materials arise when crossings occur in their band-structure eigenvalues, which give rise to discontinuities in the associated Bloch-function eigenvectors once these are mapped over the whole Brillouin…
In this work we propose a theoretical and computational framework for solving the three dimensional inverse medium scattering problem, based on a set of data-driven basis arising from the linearized problem. This set of data-driven basis…
Research on deep reinforcement learning (DRL) based production scheduling (PS) has gained a lot of attention in recent years, primarily due to the high demand for optimizing scheduling problems in diverse industry settings. Numerous studies…
The theoretical identification of crystalline topological materials has enjoyed sustained success in simplified materials models, often by singling out discrete symmetry operations protecting the topological phase. When band structure…
This work proposes novel techniques for the efficient numerical simulation of parameterized, unsteady partial differential equations. Projection-based reduced order models (ROMs) such as the reduced basis method employ a (Petrov-)Galerkin…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…