Ground state properties of large atoms and quantum dots
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This work proposes an adaptive structure-preserving model order reduction method for finite-dimensional parametrized Hamiltonian systems modeling non-dissipative phenomena. To overcome the slowly decaying Kolmogorov width typical of transport problems, the ...
We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charges of electrode atoms are treated as additional degrees of freedom which evolve in time so as to satisfy the c ...
Coupled dynamical systems are omnipresent in everyday life. In general, interactions between
individual elements composing the system are captured by complex networks. The latter
greatly impact the way coupled systems are functioning and evolving in time. ...
In this thesis, we propose model order reduction techniques for high-dimensional PDEs that preserve structures of the original problems and develop a closure modeling framework leveraging the Mori-Zwanzig formalism and recurrent neural networks. Since high ...
We design and analyse the performance of a multilevel ensemble Kalman filter method (MLEnKF) for filtering settings where the underlying state-space model is an infinite-dimensional spatio-temporal process. We consider underlying models that needs to be si ...
Atomistic simulations are a bottom up approach that predict properties
of materials by modelling the quantum mechanical behaviour of all electrons
and nuclei present in a system. These simulations, however, routinely assume
nuclei to be classical particles ...
We consider model order reduction of parameterized Hamiltonian systems describing nondissipative phenomena, like wave-type and transport dominated problems. The development of reduced basis methods for such models is challenged by two main factors: the ric ...
In this paper we derive quantitative estimates in the context of stochastic homogenization for integral functionals defined on finite partitions, where the random surface integrand is assumed to be stationary. Requiring the integrand to satisfy in addition ...
We study the mixed system of correlation functions involving a scalar field charged under a global U(1) symmetry and the associated conserved spin-1 current J(mu). Using numerical bootstrap techniques we obtain bounds on new observables not accessible in t ...
In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...
