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Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Block iterative methods are extremely important as smoothers for multigrid methods, as preconditioners for Krylov methods, and as solvers for diagonally dominant linear systems. Developing robust and efficient algorithms suitable for…
Sampling useful three-dimensional molecular structures along with their most favorable conformations is a key challenge in drug discovery. Current state-of-the-art 3D de-novo design flow matching or diffusion-based models are limited to…
We propose a novel method for fast and scalable evaluation of periodic solutions of systems of ordinary differential equations for a given set of parameter values and initial conditions. The equations governing the system dynamics are…
The phase-integral method (PIM) is an asymptotic method of the geometrical optics or semi-classical type for solving approximately, but in many cases very accurately, a wide class of differential equations in physics. Unlike the related…
The long term aim is to use modern dynamical systems theory to derive discretisations of noisy, dissipative partial differential equations. As a first step we here consider a small domain and apply stochastic centre manifold techniques to…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
Most scientific domains elicit the development of efficient algorithms and accessible scientific software. This thesis unifies our developments in three broad domains: Quasi-Monte Carlo (QMC) methods for efficient high-dimensional…
We present Korali, an open-source framework for large-scale Bayesian uncertainty quantification and stochastic optimization. The framework relies on non-intrusive sampling of complex multiphysics models and enables their exploitation for…
OpenFMO framework, an open-source software (OSS) platform for Fragment Molecular Orbital (FMO) method, is extended to multi-physics simulations (MPS). After reviewing the several FMO implementations on distributed computer environments, the…
We seek to accelerate and increase the size of simulations for fluid-structure interactions (FSI) by using multiple resolutions in the spatial discretization of the equations governing the time evolution of systems displaying two-way…
The method of self-similar factor approximants is shown to be very convenient for solving different evolution equations and boundary-value problems typical of physical applications. The method is general and simple, being a straightforward…
The fast simulation of dynamical systems is a key challenge in many scientific and engineering applications, such as weather forecasting, disease control, and drug discovery. With the recent success of deep learning, there is increasing…
Spatial data are central to applications such as environmental monitoring and urban planning, but are often distributed across devices where privacy and communication constraints limit direct sharing. Federated modeling offers a practical…
We describe a major update of our Matlab freeware GloptiPoly for parsing generalized problems of moments and solving them numerically with semidefinite programming.
OpenSBLI is an open-source code-generation system for compressible fluid dynamics (CFD) on heterogeneous computing architectures. Written in Python, OpenSBLI is an explicit high-order finite-difference solver on structured curvilinear…
-Molecular simulations allow the study of properties and interactions of molecular systems. This article presents an improved version of the Adaptive Resolution Scheme that links two systems having atomistic (also called fine-grained) and…
We present the SLIM (https://github.com/slimgroup) open-source software framework for computational geophysics, and more generally, inverse problems based on the wave-equation (e.g., medical ultrasound). We developed a software environment…
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…