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A computational procedure is developed for the efficient calculation of derivatives of integrals over non-separable Gaussian-type basis functions, used for the evaluation of gradients of the total energy in quantum-mechanical simulations.…

Materials Science · Physics 2023-05-03 Jacques K. Desmarais , Alessandro De Frenza , Alessandro Erba

Finite element methods (FEM) are popular approaches for simulation of soft tissues with elastic or viscoelastic behavior. However, their usage in real-time applications, such as in virtual reality surgical training, is limited by…

Machine Learning · Computer Science 2023-01-12 Mohammad Karami , Hervé Lombaert , David Rivest-Hénault

Computational biomechanics of the brain for neurosurgery is an emerging area of research recently gaining in importance and practical applications. This review paper presents the contributions of the Intelligent Systems for Medicine…

Computational Engineering, Finance, and Science · Computer Science 2019-04-03 K. Miller , G. R. Joldes , G. Bourantas , S. K. Warfield , D. E. Hyde , R. Kikinis , A. Wittek

With the advancements of computer architectures, the use of computational models proliferates to solve complex problems in many scientific applications such as nuclear physics and climate research. However, the potential of such models is…

Computation · Statistics 2021-07-05 Vojtech Kejzlar , Tapabrata Maiti

This paper presents an efficient Bayesian framework for solving nonlinear, high-dimensional model calibration problems. It is based on a Variational Bayesian formulation that aims at approximating the exact posterior by means of solving an…

Applications · Statistics 2015-11-02 Isabell M. Franck , P. S. Koutsourelakis

The development of quantum computing for molecular simulations is constrained by the limited number of qubits available on current Noisy Intermediate-Scale Quantum (NISQ) devices. The present work introduces the Virtual Orbital…

Quantum Physics · Physics 2025-10-27 Federico Zahariev , Mark S. Gordon

High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…

Numerical Analysis · Mathematics 2023-07-10 Jan S. Hesthaven , Cecilia Pagliantini , Nicolò Ripamonti

In this paper, we are interested in the study of a problem with fractional derivatives having boundary conditions of integral types. The problem represents a Caputo type advection-diffusion equation where the fractional order derivative…

Numerical Analysis · Mathematics 2021-02-23 Saadoune Brahimi , Ahcene Merad , Adem Kilicman

In this article, a numerical scheme is introduced for solving the fractional partial differential equation (FPDE) arising from electromagnetic waves in dielectric media (EMWDM) by using an efficient class of finite difference methods. The…

Numerical Analysis · Mathematics 2022-05-02 Vijay Kumar Patel , Dhirendra Bahuguna

Fractional calculus, in allowing integrals and derivatives of any positive order (the term "fractional" kept only for historical reasons), can be considered a branch of mathematical physics which mainly deals with integro-differential…

Mathematical Physics · Physics 2012-02-02 Francesco Mainardi

Recently, we have proposed a new diffusive representation for fractional derivatives and, based on this representation, suggested an algorithm for their numerical computation. From the construction of the algorithm, it is immediately…

Numerical Analysis · Mathematics 2022-04-12 Kai Diethelm

We study a numerical approximation for a nonlinear variable-order fractional differential equation via an integral equation method. Due to the lack of the monotonicity of the discretization coefficients of the variable-order fractional…

Numerical Analysis · Mathematics 2021-10-12 Xiangcheng Zheng

In recent years, non-Newtonian fluids have received much attention due to their numerous applications, such as plastic manufacture and extrusion of polymer fluids. They are more complex than Newtonian fluids because the relationship between…

Numerical Analysis · Mathematics 2019-01-23 Libo Feng , Fawang Liu , Ian Turner , Liancun Zheng

As a physical fact, randomness is an inherent and ineliminable aspect in all physical measurements and engineering production. As a consequence, material parameters, serving as input data, are only known in a stochastic sense and thus, also…

Computational Engineering, Finance, and Science · Computer Science 2023-11-22 Hendrik Geisler , Cem Erdogan , Jan Nagel , Philipp Junker

We present a simple set of data structures, and a collection of methods for constructing and updating the structures, designed to support the use of cohesive elements in simulations of fracture and fragmentation. Initially all interior…

Materials Science · Physics 2016-08-31 Anna Pandolfi , Michael Ortiz

The constitutive behavior of polymeric materials is often modeled by finite linear viscoelastic (FLV) or quasi-linear viscoelastic (QLV) models. These popular models are simplifications that typically cannot accurately capture the nonlinear…

Materials Science · Physics 2023-03-23 Kian P. Abdolazizi , Kevin Linka , Christian J. Cyron

Understanding the fracture mechanics of soft solids remains a fundamental challenge due to their complex, nonlinear responses under large deformations. While multiaxial loading is key to probing their mechanical behavior, the role of such…

Soft Condensed Matter · Physics 2025-09-04 Miguel Angel Moreno-Mateos , Simon Wiesheier , Ali Esmaeili , Mokarram Hossain , Paul Steinmann

Model order reduction seeks to approximate large-scale dynamical systems by lower-dimensional reduced models. For linear systems, a small reduced dimension directly translates into low computational cost, ensuring online efficiency. This…

Numerical Analysis · Mathematics 2025-12-17 Björn Liljegren-Sailer

We present an exponentially convergent numerical method to approximate the solution of the Cauchy problem for the inhomogeneous fractional differential equation with an unbounded operator coefficient and Caputo fractional derivative in…

Numerical Analysis · Mathematics 2025-04-08 Dmytro Sytnyk , Barbara Wohlmuth

The paper presents results of numerical experiments performed to evaluate the effective viscosity of a fluid-proppant mixture, used in hydraulic fracturing. The results, obtained by two complimenting methods (the particle dynamics and the…

Fluid Dynamics · Physics 2014-12-30 Vitaly A. Kuzkin , Anton M. Krivtsov , Aleksandr M. Linkov