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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 ...
A steerable catheter (10) comprises portions (100, 105) of different stiffness, having a proximal end (11), a distal end, a lumen extending there between, at least one magnet (20) at the proximal end (11), at least a magnetic field to influence the proxima ...
Path integral methods provide a rigorous and systematically convergent framework to include the quantum mechanical nature of atomic nuclei in the evaluation of the equilibrium properties of molecules, liquids, or solids at finite temperature. Such nuclear ...
Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...
In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...
In this work, a level-set based finite element method was used to numerically evaluate the mechanical behavior in a small deformation range of semi-solid materials with different microstructure configurations. For this purpose, a finite element model of th ...
The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...
The most successful and popular machine learning models of atomic-scale properties derive their transferability from a locality ansatz. The properties of a large molecule or a bulk material are written as a sum over contributions that depend on the configu ...
Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...
Matsubara dynamics is the quantum-Boltzmann-conserving classical dynamics which remains when real-time coherences are taken out of the exact quantum Liouvillian [T. J. H. Hele et al., J. Chem. Phys. 142, 134103 (2015)]; because of a phase-term, it cannot b ...
