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A broad class of inverse problems deals with determining certain parameters, from measurement data, in models which are associated to certain partial differential equations. In this work we focus on the heat equation on a finite interval…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
In this work we are concerned with the inverse problem of the estimation of modeling parameters for a reactive bimolecular transport based on experimental data that is non-uniformly distributed along the interval where the process takes…
Full 3D inversion of time-domain Airborne ElectroMagnetic (AEM) data requires specialists' expertise and a tremendous amount of computational resources, not readily available to everyone. Consequently, quasi-2D/3D inversion methods are…
The Variational Quantum Eigensolver (VQE) is a Variational Quantum Algorithm (VQA) to determine the ground state of quantum-mechanical systems. As a VQA, it makes use of a classical computer to optimize parameter values for its quantum…
This paper studies the numerical analysis of a parameter identification problem governed by elliptic equations with power-type nonlinearity. We propose a numerical reconstruction via a suitable least-squares minimization problem based on…
Fractional diffusion has become a fundamental tool for the modeling of multiscale and heterogeneous phenomena. However, due to its nonlocal nature, its accurate numerical approximation is delicate. We survey our research program on the…
We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which…
This paper gives an overview of parameter estimation and system identification for quantum input-output systems by continuous observation of the output field. We present recent results on the quantum Fisher information of the output with…
The dynamics of spontaneous emission of an atomic system is studied in the framework of an open quantum system. The resulting quantum master equation for the atomic system is non hermitian. The generator $\mathcal{L}$ can possess…
The Variational Quantum Eigensolver (VQE) algorithm is gaining interest for its potential use in near-term quantum devices. In the VQE algorithm, parameterized quantum circuits (PQCs) are employed to prepare quantum states, which are then…
XQCAT (eXtra Quark Combined Analysis Tool) is a tool aimed at determining exclusion confidence levels for scenarios of new physics characterised by the presence of one or multiple heavy extra quarks which interact through Yukawa couplings…
The Adaptive Derivative-Assembled Pseudo-Trotter Variational Quantum Eigensolver (ADAPT-VQE) has emerged as a pivotal promising approach for electronic structure challenges in quantum chemistry with noisy quantum devices. Nevertheless, to…
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…
Electron ptychography provides new opportunities to resolve atomic structures with deep sub-angstrom spatial resolution and studying electron-beam sensitive materials with high dose efficiency. In practice, obtaining accurate ptychography…
Practical data assimilation algorithms often contain hyper-parameters, which may arise due to, for instance, the use of certain auxiliary techniques like covariance inflation and localization in an ensemble Kalman filter, the…
In this paper, the parameter estimation problem for a multi-timescale adaptive threshold (MAT) neuronal model is investigated. By manipulating the system dynamics, which comprise of a non-resetting leaky integrator coupled with an adaptive…
The classical method to solve a quadratic optimization problem with nonlinear equality constraints is to solve the Karush-Kuhn-Tucker (KKT) optimality conditions using Newton's method. This approach however is usually computationally…
Particle track reconstruction, in which the trajectories of charged particles are determined, is a critical and time consuming component of the full event reconstruction chain. The underlying software is complex and consists of a number of…
The naphtha cracking process heavily relies on the composition of naphtha, which is a complex blend of different hydrocarbons. Predicting the naphtha composition accurately is crucial for efficiently controlling the cracking process and…