126 citations · 538 across the 17 of their papers we have counts for
18 papers
Efficient kinetic Monte Carlo simulations with long-range electrostatic interactions
Roya Ebrahimi Viand, Bat-Amgalan Bat-Erdene, Karsten Reuter +1
Charge transport in solid-state materials is often governed by charge carrier hopping processes in the presence of long-range electrostatic interactions. Kinetic Monte Carlo (kMC)…
On low-rank tensor train approximability for linear nearest neighbor systems
Patrick Gelß, Sebastian Matera, Reinhold Schneider +1
Low-rank tensor methods are an important tool in the numerical treatment of equations with a high-dimensional state space. Nearest neighbor interaction systems like the Ising model…
Reduced Basis Approach for Convection-Diffusion Equations with Non-Linear Boundary Reaction Conditions
Sebastian Matera, Christian Merdon, Daniel Runge
This paper aims at an efficient strategy to solve drift-diffusion problems with non-linear boundary conditions as they appear, e.g., in heterogeneous catalysis. Since the non-linea…
A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules
King Chun Lai, Sebastian Matera, Christoph Scheurer +1
The nature of an atom in a bonded structure -- such as in molecules, in nanoparticles or solids, at surfaces or interfaces -- depends on its local atomic environment. In atomic-sca…
Quantum dynamics of coupled excitons and phonons in chain-like systems: tensor train approaches and higher-order propagators
Patrick Gelß, Sebastian Matera, Rupert Klein +1
We investigate tensor-train approaches to the solution of the time-dependent Schrödinger equation for chain-like quantum systems with on-site and nearest-neighbor interactions only…
Solving the time-independent Schrödinger equation for chains of coupled excitons and phonons using tensor trains
Patrick Gelß, Rupert Klein, Sebastian Matera +1
We demonstrate how to apply the tensor-train format to solve the time-independent Schrödinger equation for quasi one-dimensional excitonic chain systems with and without periodic b…