Assessment of Approximate Methods for Anharmonic Free Energies

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Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

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Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

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Nanomechanical Modeling of the Bending Response of Silicon Nanowires

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Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

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Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

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Cavity Quantum Electrodynamics with strongly correlated fermions

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Temperature Dependent Properties of the Aqueous Electron

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The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

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