87 citations · 166 across the 8 of their papers we have counts for
15 papers
Computationally feasible bounds for the free energy of nonequilibrium steady states, applied to simple models of heat conduction
Luigi Delle Site, Carsten Hartmann
In this paper we study computationally feasible bounds for relative free energies between two many-particle systems. Specifically, we consider systems out of equilibrium that do no…
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…
Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations
Benedikt Reible, Carsten Hartmann, Luigi Delle Site
We generalise the two-sided Bogoliubov inequality for classical particles from [L. Delle Site et al., J.Stat.Mech.Th.Exp. 083201 (2017)] to systems of quantum particles. As in the…
On the relation between pressure and coupling potential in adaptive resolution simulations of open systems in contact with a reservoir
Abbas Gholami, Rupert Klein, Luigi Delle Site
In a previous paper [Gholami et al. Adv.Th.Sim.4, 2000303 (2021)], we have identified a precise relation between the chemical potential of a fully atomistic simulation and the simu…
Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
Abbas Gholami, Felix Höfling, Rupert Klein +1
The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adap…
Nonequilibrium induced by reservoirs: Physico-mathematical models and numerical tests
Rupert Klein, Roya Ebrahimi Viand, Felix Höfling +1
In a recently proposed computational model of open molecular systems out of equilibrium [Ebrahimi Viand et al. J.Chem.Phys. 153, 101102 (2020)], the action of different reservoirs…