45 citations · 455 across the 44 of their papers we have counts for
9 papers · 1 filter
Reframing the coupling force of adaptive resolution simulation in terms of the Liouville-type hierarchy for open systems
Julian F. Hille, Rupert Klein
In this work, we present a novel perspective on the coupling force employed to compensate the interface artifacts prevalent in adaptive resolution simulations (AdResS) of open many…
Simulation of a particle domain in a continuum/fluctuating hydrodynamics reservoir
Abbas Gholami, Rupert Klein, Luigi Delle Site
In molecular simulation and fluid mechanics, the coupling of a particle domain with a continuum representation of its embedding environment is an ongoing challenge. In this work, w…
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…
Fast optical absorption spectra calculations for periodic solid state systems
F. Henneke, L. Lin, C. Vorwerk +3
We present a method to construct an efficient approximation to the bare exchange and screened direct interaction kernels of the Bethe-Salpeter Hamiltonian for periodic solid state…
Molecular dynamics of open systems: construction of a mean-field particle reservoir
Luigi Delle Site, Christian Krekeler, John Whittaker +3
The simulation of open molecular systems requires explicit or implicit reservoirs of energy and particles. Whereas full atomistic resolution is desired in the region of interest, t…
WavePacket: A Matlab package for numerical quantum dynamics. III: Quantum-classical simulations and surface hopping trajectories
Burkhard Schmidt, Rupert Klein, Leonardo Cancissu Araujo
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Com…