Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...
Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...
Given a sequence of functions f1,…,fn with fi:D↦R, finite-sum minimization seeks a point x⋆∈D minimizing ∑j=1nfj(x)/n. In this work, we propose a key twist into the finite-sum minimizat ...
While understanding the shear strength of stone masonry structures is important for the design and the mainte- nance, we still lack computational tools for predicting the strength as a function of the stone layout. Here we implement an end-to-end image bas ...
Biominerals are used by natural organisms for example as structural supports and optical sensors. They are produced from a limited number of elements and under ambient conditions. Nevertheless, they often possess excellent mechanical properties and sometim ...
In this thesis we study stability from several viewpoints. After covering the practical importance, the rich history and the ever-growing list of manifestations of stability, we study the following. (i) (Statistical identification of stable dynamical syste ...
The exploration of electronically excited states and the study of diverse photochemical and photophysical processes are the main goals of molecular electronic spectroscopy. Exact quantum-mechanical simulation of such experiments is, however, beyond current ...
This paper proposes a data-driven control design method for nonlinear systems that builds upon the Koopman operator framework. In particular, the Koopman operator is used to lift the nonlinear dynamics to a higher-dimensional space where the so-called obse ...
