High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections
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Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...
AIP Publishing2022
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The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...
Numerical models that can simulate coupled geometric instabilities in steel beam-columns are required for the seismic assessment of certain steel moment-resisting frames. Reliably simulating coupled instabilities requires that the steel material is precise ...
This thesis focuses on the development and validation of a reduced order technique for cardiovascular simulations. The method is based on the combined use of the Reduced Basis method and a Domain Decomposition approach and can be seen as a particular imple ...
Author summary Computer-based numerical simulations of the heart are increasingly assuming a recognized role in the context of computational medicine and cardiology. They are based on mathematical models describing the different physical phenomena occurrin ...
The climate and weather are modeled by running computer simulations. In a data-driven approach, scientists tailor the simulation to resemble reality (partly through an understanding of the physical processes, partly through their parameterization). With th ...
Diabatization of the molecular Hamiltonian is a standard approach to remove the singularities of nonadiabatic couplings at conical intersections of adiabatic potential energy surfaces. In general, it is impossible to eliminate the nonadiabatic couplings en ...
Nowadays, the manufacturing industry is constantly changing. Production systems must operate in a highly dynamic environment where unexpected events could occur and create disruption, making rescheduling inevitable for manufacturing companies. Rescheduling ...
Shell elements derived from the Kirchhoff-Love theory have experienced a renaissance in the Finite Element community since the advent of isogeometric analysis. Despite numerous promising advancements in the field, several questions need to be addressed to ...
The aim of the neurorobotic platform of the Human Brain Project is to offer scientists and technology developers a soft - ware and hardware infrastructure that allows them to connect pre-validated brain models to detailed simulations of ro- bot bodies and ...