Related papers: FEAST fundamental framework for electronic structu…
In this paper we present a new release of the FIESTA program (Feynman Integral Evaluation by a Sector decomposiTion Approach). FIESTA5 is performance-oriented - we implemented improvements of various kinds in order to make Feynman integral…
Fourier solvers have become efficient tools to establish structure-property relations in heterogeneous materials. Introduced as an alternative to the Finite Element (FE) method, they are based on fixed-point solutions of the…
This paper considers computing partial eigenpairs of differential eigenvalue problems (DEPs) such that eigenvalues are in a certain region on the complex plane. Recently, based on a "solve-then-discretize" paradigm, an operator analogue of…
The success of the application of machine-learning techniques to compilation tasks can be largely attributed to the recent development and advancement of program characterization, a process that numerically or structurally quantifies a…
Although optimization is one of the most promising applications of quantum computers, the development of effective optimization strategies requires real-world test cases. When planning our recent wedding reception, we realized that the…
The goal of this paper is to present a new major release of the program FIESTA (Feynman Integral Evaluation by a Sector decomposiTion Approach). This version presents features like cluster-parallelization, new asymptotic expansion…
The Circuit Satisfiability (CSAT) problem, a variant of the Boolean Satisfiability (SAT) problem, plays a critical role in integrated circuit design and verification. However, existing SAT solvers, optimized for Conjunctive Normal Form…
An artificial intelligence-augmented Streamline Upwind/Petrov-Galerkin finite element scheme (AiStab-FEM) is proposed for solving singularly perturbed partial differential equations. In particular, an artificial neural network framework is…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
The so-called matrix-element method (MEM) has long been used successfully as a classification tool in particle physics searches. In the presence of invisible final state particles, the traditional MEM typically assigns probabilities to an…
Large-scale eigenvalue problems pose a significant challenge to classical computers. While there are efficient quantum algorithms for unitary or Hermitian matrices, eigenvalue problems for non-normal matrices remain open in quantum…
The Fourier-Galerkin method (in short FFTH) has gained popularity in numerical homogenisation because it can treat problems with a huge number of degrees of freedom. Because the method incorporates the fast Fourier transform (FFT) in the…
The existing doubling algorithms have been proven efficient for several important nonlinear matrix equations arising from real-world engineering applications. In a nutshell, the algorithms iteratively compute a basis matrix, in one of the…
We investigate the phase equilibrium problem for multicomponent mixtures under specified internal energy (U), volume (V), and mole numbers (N1,N2, . . . ,Nn), commonly known as the UVN-flash problem. While conventional phase equilibrium…
We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…
The linear inverse problem emerges from various real-world applications such as Image deblurring, inpainting, etc., which are still thrust research areas for image quality improvement. In this paper, we have introduced a new algorithm…
Variational quantum algorithms provide a direct, physics-based approach to protein structure prediction, but their accuracy is limited by the coarse resolution of the energy landscapes generated on current noisy devices. We propose a hybrid…
The finite element method (FEM) is a cornerstone numerical technique for solving partial differential equations (PDEs). Here, we present $\textbf{Qu-FEM}$, a fault-tolerant era quantum algorithm for the finite element method. In contrast to…
When modeling scientific and industrial problems, geometries are typically modeled by explicit boundary representations obtained from computer-aided design software. Unfitted (also known as embedded or immersed) finite element methods offer…