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Terahertz-induced local-field dynamics and transient birefringence in aqueous electrolytes
Naveen Kumar Kaliannan, Thomas D. Kühne, Hossam Elgabarty
Terahertz Kerr-effect (TKE) spectroscopy provides a time-domain optical probe of the intermolecular structural dynamics of liquids, but the measured birefringence can only be inter…
Separable Force Matching of PBE0 Hybrid-Functional Reference Forces for Path-Integral Simulations of Liquid Water
Jan Kessler, Thomas Spura, Kristof Karhan +1
Force-matched water models provide a practical route from first-principles reference data to long classical and path-integral molecular simulations. Previous flexible four-site pot…
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt +1
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in t…
Reducing the Complexity of Density-Matrix Functionals in a Real-Space-Decomposed DF+RDMF Scheme with the Adaptive Cluster Approximation
Konstantin Tamoev, Robert Schade, Thomas D. Kühne
Reduced density-matrix functional theory (RDMFT) provides a variational route to electronic correlations beyond conventional density-functional approximations, but explicit evaluat…
Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad
Michal Nowakowski, Marina Huber-Gedert, Hossam Elgabarty +15
Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable fu…
CP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations
Thomas D. Kühne, Marcella Iannuzzi, Mauro Del Ben +36
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is…
Recent achievements in ab initio modelling of liquid water
Rustam Z. Khaliullin, Thomas D. Kühne
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties an…