51 citations · 173 across the 12 of their papers we have counts for
12 papers
Synergistic Interface Effects in Composite Dielectrics: Insights into Charge Trapping Regulation through Multiscale Modeling
Haoxiang Zhao, Lixuan An, Daning Zhang +5
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface desig…
A Kernel-based Machine Learning Approach to Computing Quasiparticle Energies within Many-Body Green's Functions Theory
Gianluca Tirimbó, Onur Çaylak, Björn Baumeier
We present a Kernel Ridge Regression (KRR) based supervised learning method combined with Genetic Algorithms (GAs) for the calculation of quasiparticle energies within Many-Body Gr…
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.…
Jamming and force distribution in growing epithelial tissue
Pranav Madhikar, Jan Åström, Björn Baumeier +1
We investigate morphologies of proliferating cellular tissues using a newly developed numerical simulation model for mechanical cell division and migration in 2D. The model is appl…
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…
Quantitative Predictions of Photoelectron Spectra in Amorphous Molecular Solids from Multiscale Quasiparticle Embedding
Gianluca Tirimbo, Xander de Vries, Christ H. L. Weijtens +3
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra…
Morphology of Proliferating Epithelial Cellular Tissue
Pranav Madhikar, Jan Åström, Björn Baumeier +1
We investigate morphologies of proliferating cellular tissue using a newly developed numerical simulation model for mechanical cell division. The model reproduces structures of sim…
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…
Improved general-purpose five-point model for water: TIP5P/2018
Yuriy Khalak, Bjoern Baumeier, Mikko Karttunen
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in t…
Getting excited: Challenges in quantum-classical studies of excitons in polymeric systems
Behnaz Bagheri, Björn Baumeier, Mikko Karttunen
A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) was performed to describe conformational proper…
Solvent effects on optical excitations of poly para phenylene ethynylene studied by QM/MM simulations based on Many-Body Green's Functions Theory
Behnaz Bagheri, Mikko Karttunen, Björn Baumeier
Electronic excitations in dilute solutions of poly para phenylene ethynylene (poly-PPE) are studied using a QM/MM approach combining many-body Green's functions theory within the $…