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Fourier Neural Operators (FNOs) have demonstrated exceptional accuracy in mapping functional spaces by leveraging Fourier transforms to establish a connection with underlying physical principles. However, their opaque inner workings often…
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of electronic properties of molecular systems on arbitrary…
We present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred to as OpenMMPol, is free and open-sourced…
The DAFNE-II project is considered now as a possible candidate for upgrading the DAFNE electron-positron collider and improving its luminosity. 6D simulation of the DAFNE-II dynamic aperture under various assumptions (weak and strong RF…
The scope of this paper is to demonstrate a fully working and compact photonic Physical Unclonable Function (PUF) device capable of operating in real life scenarios as an authentication mechanism and random number generator. For this…
Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and…
The finite element analysis of high frequency vibrations of quartz crystal plates is a necessary process required in the design of quartz crystal resonators of precision types for applications in filters and sensors. The anisotropic…
An open-source library called EOF which provides efficient two-way coupling between the finite element multi-physics simulation software Elmer and computational fluid dynamics software OpenFOAM is presented. Library controls interpolation…
FOS, which means light in Greek, is an open-source program for Fast Optical Spectrum calculations of nanoparticle media. This program takes the material properties and a description of the system as input, and outputs the spectral response…
We present an open-source robotic framework that integrates computer vision and machine learning based inverse kinematics to enable low-cost laboratory automation tasks such as colony picking and liquid handling. The system uses a custom…
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…
Filtering is crucial in engineering fields, providing vital state estimation for control systems. However, the nonlinear nature of complex systems and the presence of non-Gaussian noises pose significant challenges to the performance of…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
Most of nonlinear robust control methods just consider the affine nonlinear nominal model. When the nominal model is assumed to be affine nonlinear, available information about existing non-affine nonlinearities is ignored. For non-affine…
Large-scale vision foundation models such as DINOv2 boast impressive performances by leveraging massive architectures and training datasets. But numerous scenarios require practitioners to reproduce those pre-training solutions, such as on…
VO-Neural is the natural evolution of the Astroneural project which was started in 1994 with the aim to implement a suite of neural tools for data mining in astronomical massive data sets. At a difference with its ancestor, which was…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
This paper proposes the multi objective variant of the recently introduced fitness dependent optimizer (FDO). The algorithm is called a Multi objective Fitness Dependent Optimizer (MOFDO) and is equipped with all five types of knowledge…
Dynamic response evaluation in structural engineering is the process of determining the response of a structure, such as member forces, node displacements, etc when subjected to dynamic loads such as earthquakes, wind, or impact. This is an…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…