25 papers · ranked by Valyu relevance
Davoud Mirzaei
| 4 | 2 Davoud Mirzaei 0 2 Uppsala University c e D June 10, 2024 7 2 Contents O] H 1 What is scientific computing? 1 h. 1.1 Computational simulation 2 at m 2 Sources of approximation 4 [ 2.1 Absolute and relative errors 7 v1 8 3 Computer representation of numbers 7 5 9 3.1 Fixed-point representation of numbers 8 9 1…
Yuji Masutomi, Kazuhiko Kobayashi
The photosynthesis–transpiration–stomatal conductance (A_n_–E–g_s_) model framework is widely used for estimating photosynthesis, transpiration, and stomatal conductance in plants. The model equations are solved by numerical iteration, and the converged model values are deemed the solution. However, there has been no…
Farah Benmouhoub, P. Garoche, Matthieu Martel
Nowadays, parallel computing is ubiquitous in several application fields, both in engineering and science. The computations rely on the floating-point arithmetic specified by the IEEE754 Standard. In this context, an elementary brick of computation, used everywhere, is the sum of a sequence of numbers. This sum is…
Pier Paolo Poir, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Fernando Chueca-Díez, Alfonso M. Gañán‐Calvo
A highly recurrent traditional bottleneck in applied mathematics, for which the most popular codes (Mathematica and Matlab) do not offer a solution, is to find all the real solutions of a system of N nonlinear equations in a certain finite domain of the N-dimensional space of variables. We present an algorithm of…
Rafał Brociek, Józef Szczotka, Mariusz Pleszczyński, Francesca Nanni + 4 more
'Christian Napoli' 'Andrea Murari' 'Teddy Craciunescu' 'Ivan Wyss'] The article presents research on the application of computed tomography with an incomplete dataset to the problem of examining the internal structure of walls. The case of incomplete information in computed tomography often occurs in various…
Weslley da Silva Pereira
This document describes an algorithm to scale a complex vector by the reciprocal of a complex value. The algorithm computes the reciprocal of the complex value and then scales the vector by the reciprocal. Some scaling may be necessary due to this 2-step strategy, and the proposed algorithm takes scaling into account.…
Safia Malik, Syeda Tehmina Ejaz, Ali Akgül, Murad Khan Hassani
The current research presents a novel technique for numerically solving the one-dimensional advection-diffusion equation. This approach utilizes subdivision scheme based collocation method to interpolate the space dimension along with the finite difference method for the time derivative. The proposed technique is…
Karine Chemla
Ancient sources attest to the introduction of two families of numeration systems using place-value notations. In such systems, the base and its powers are always represented using position. The existence of a base of this kind is reflected by the repetitive character of the algorithms drawing on the place-value…
Abinand Gopal, Vladimir Rokhlin
We introduce an efficient scheme for the construction of quadrature rules for bandlimited functions. While the scheme is predominantly based on well-known facts about prolate spheroidal wave functions of order zero, it has the asymptotic CPU time estimate O(n log n) to construct an n-point quadrature rule. Moreover…
Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
We propose a new strategy to solve the Tkatchenko-Scheffler Many-Body Dispersion (MBD) model’s equations. Our approach overcomes the original O(N**3) computational complexity that limits its applicability to large molecular systems within thecontext of O(N) Density Functional Theory (DFT). First, in order to generate…
Mohammed Baragilly, Brian H Willis
Meta-analysis may be used to summarise a test’s accuracy. Often the sensitivity and specificity are the measures of interest and as these are correlated a bivariate random effects model is commonly used to fit the data. This model has five parameters and it may be optimised using a Newton-Raphson based algorithm…
Salima Kouser, Shafiq Ur Rehman, Yasser Elmasry, Waqar Azeem Khan + 3 more
'Fayyaz Ahmad' 'Hamza Khan' 'B. Omkar Lakshmi Jagan'] The Newton method is a classical method for solving systems of nonlinear equations and offers quadratic convergence. The order of convergence of the Newton method is optimal as it requires one evaluation for the system of nonlinear equations and the second for the…
М. С. Апанович, A. P. Lyapin, К. В. Шадрин
The aim of this article is further development of the theory of linear difference equations with constant coefficients. We present a new algorithm for calculating the solution to the Cauchy problem for a three-dimensional difference equation with constant coefficients in a parallelepiped at the point using the…
Wei Zhang, Liangli Chen, Mohammed Jasim Mohammed Alfahdawi
Barycentric rational interpolation is characterized by excellent numerical stability, high approximation accuracy, and strong adaptability to node distribution. In this paper, we propose a high-precision barycentric rational interpolation collocation method to provide approximate solutions for both linear and nonlinear…
Takashi Sato
Omics data and single-cell analyses have recently produced many biological informatics. These require simple, fast, and flexible numerical/analytical methods such as ordinary differential equations. However, formulating these equations and their computational processes can be expensive and imprecise for simulating…
Liru Mu, Xinlong Feng, José F. F. Mendes
In this paper, the radial basis function finite difference method is used to solve two-dimensional steady incompressible Navier-Stokes equations. First, the radial basis function finite difference method with polynomial is used to discretize the spatial operator. Then, the Oseen iterative scheme is used to deal with…
Authors not listed
We present a novel, flexible framework for electronic structure interfaces designed for nonadiabatic dynamics simulations, implemented in Python 3 using concepts of object-oriented programming. This framework streamlines the development of new interfaces by providing a reusable and extendable code base. It supports the…
Osvaldo Skliar, Sherry Gapper, Ricardo E. Monge
A description is provided of how the Square Wave Method (SWM) can be applied to analyze sequences of bases of human DNA. The results obtained are displayed using the Square Wave Transform (SWT), an SWM tool. It is hypothesized that the results of this analysis can be of interest, in certain cases, to understand the…
Authors not listed
As a prove of concept for experimental geochemistry, an advanced 3D numerical framework, here and after called Digital Twin (DT), of a diffusion experiment conducted at a synchrotron beamline, has been implemented using in-situ measurements data, physics-based modelling, a machine learning (ML) model, and parameter…
Li Zuo, Fengtai Mei
Since the nonlinear parabolic equation has many variables, its calculation process is mostly an algebraic operation, which makes it difficult to express the discrete process concisely, which makes it difficult to effectively solve the two grid algorithm problems and the convergence problem of reaction diffusion. The…
Zhihao Lan, WanZhen Liang
The variational quantum eigensolver (VQE) algorithm can simulate the chemical systems such as molecules in the noisy intermediate-scale quantum devices and shows promising applications in quantum chemistry simulations. The accuracy and computational cost of the VQE simulations are determined by the underlying Ansätze.…
Michael Hutcheon, Andrew Teale
Algorithms are presented for performing a topological analysis of an arbitrary function, evaluated on an arbitrary grid of points. These algorithms work strictly by post-processing the data and require no additional function evaluations. This is achieved by connecting the grid points with a neighbourhood graph…
Authors not listed
Deriving versatile and robust mechanistic models from experimental data is a key challenge in engineering and natural sciences. This is especially true in chemical reaction engineering, where reactor manufacturers and operators increasingly pursue the development and maintenance of digital twins that rely on frequent…
Hao Tan, Alexander P. Rockhill, Christian G. Lopez Ramos, Caleb Nerison + 7 more
The ability to conceptualize numerical quantities is an essential human trait. According to the “Triple Code Model” (TCM) in numerical cognition, distinct neural substrates encode the processing of visual, auditory, and nonsymbolic numerical representations. While our contemporary understanding of human number…