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- Technische Universität BerlinDE72 papers
- Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)DE69 papers
- Centre National de la Recherche ScientifiqueFR59 papers
- Leiden UniversityNL43 papers
- Chalmers University of TechnologySE41 papers
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21 papers · 1 filter
Highly Accurate Real-space Electron Densities with Neural Networks
Lixue Cheng, P. Bernát Szabó, Zeno Schätzle +7
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extractio…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Vibrational, non-adiabatic and isotopic effects in the dynamics of the H + H H + H reaction: application to plasma modeling
P. del Mazo-Sevillano, D. Félix-González, A. Aguado +3
The title reaction is studied using a quasi-classical trajectory method for collision energies between 0.1 meV and 10 eV, considering the vibrational excitation of H reactant…
Quantum dynamics using path integral coarse-graining
Félix Musil, Iryna Zaporozhets, Frank Noé +2
Vibrational spectra of condensed and gas-phase systems containing light nuclei are influenced by their quantum-mechanical behaviour. The quantum dynamics of light nuclei can be app…
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
Dhiman Ray, Narjes Ansari, Valerio Rizzi +2
We introduce a novel enhanced sampling approach named OPES flooding for calculating the kinetics of rare events from atomistic molecular dynamics simulation. This method is derived…
Increasing ion yield circular dichroism in femtosecond photoionisation using optimal control theory
Manel Mondelo-Martell, Daniel Basilewitsch, Hendrike Braun +2
We investigate how optimal control theory can be used to improve Circular Dichroism (CD) signals for A--band of fenchone measured via the photoionization yield upon further excitat…