51 citations · 76 across the 4 of their papers we have counts for
4 papers
Existence and uniqueness of solutions to the time-dependent Kohn-Sham equations coupled with classical nuclear dynamics
Björn Baumeier, Onur Çaylak, Carlo Mercuri +3
We prove existence and uniqueness of solutions to the initial-value problem associated with a class of time-dependent Kohn-Sham equations coupled with Newtonian nuclear dynamics. W…
Glassy dynamics from generalized mode-coupling theory: existence and uniqueness of solutions for hierarchically coupled integro-differential equations
Rutger A. Biezemans, Simone Ciarella, Onur Çaylak +2
Generalized mode-coupling theory (GMCT) is a first-principles-based and systematically correctable framework to predict the complex relaxation dynamics of glass-forming materials.…
Wasserstein metric for improved QML with adjacency matrix representations
Onur Çaylak, O. Anatole von Lilienfeld, Björn Baumeier
We study the Wasserstein metric to measure distances between molecules represented by the atom index dependent adjacency "Coulomb" matrix, used in kernel ridge regression based sup…
Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
Jens Wehner, Lothar Brombacher, Joshua Brown +6
Many-body Green's functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation…