14 papers · ranked by Valyu relevance
Ronald F. Boisvert, Michael J. Donahue, Daniel W. Lozier, Robert McMichael + 1 more
'Robert McMichael' 'Bert W. Rust'] In this paper we describe the role that mathematics plays in measurement science at NIST. We first survey the history behind NIST’s current work in this area, starting with the NBS Math Tables project of the 1930s. We then provide examples of more recent efforts in the application of…
Yong Li, Gonglin Yuan, Zengxin Wei, Zi-Ke Zhang
In this paper, a trust-region algorithm is proposed for large-scale nonlinear equations, where the limited-memory BFGS (L-M-BFGS) update matrix is used in the trust-region subproblem to improve the effectiveness of the algorithm for large-scale problems. The global convergence of the presented method is established…
Xiangrong Li, Xupei Zhao, Xiabin Duan, Xiaoliang Wang + 1 more
'Hans A Kestler'] It is generally acknowledged that the conjugate gradient (CG) method achieves global convergence-with at most a linear convergence rate-because CG formulas are generated by linear approximations of the objective functions. The quadratically convergent results are very limited. We introduce a new PRP…
Srinivasarao Thota, Vivek Kumar Srivastav
Objectives The present paper describes a new algorithm to find a root of non-linear transcendental equations. It is found that Regula-Falsi method always gives guaranteed result but slow convergence. However, Newton-Raphson method does not give guaranteed result but faster than Regula-Falsi method. Therefore, the…
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…
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…
Gonglin Yuan, Zhou Sheng, Wenjie Liu, Hans A Kestler
In this paper, the Hager and Zhang (HZ) conjugate gradient (CG) method and the modified HZ (MHZ) CG method are presented for large-scale nonsmooth convex minimization. Under some mild conditions, convergent results of the proposed methods are established. Numerical results show that the presented methods can be better…
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…
Mariusz Pleszczyński, Robertas Damaševičius
Computer tomography has a wide field of applicability; however, most of its applications assume that the data, obtained from the scans of the examined object, satisfy the expectations regarding their amount and quality. Unfortunately, sometimes such expected data cannot be achieved. Then we deal with the incomplete set…
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…
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…
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…
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…