307 citations · 1k across the 25 of their papers we have counts for
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Computing finite--temperature elastic constants with noise cancellation
Debashish Mukherji, Marcus Müller, Martin H. Müser
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal…
Dissipative split-charge formalism: Ohm's law, Nyquist noise, and non-contact friction
Martin H. Müser
The split-charge equilibration method is extended to describe dissipative charge transfer similarly as the Drude model, whereby the generic frequency-dependent dielectric permitivi…
Analytic elastic constants in molecular calculations: Finite strain, non-affine displacements, and many-body interatomic potentials
Jan Grießer, Lucas Frérot, Jonas A. Oldenstaedt +2
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. Whi…
Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines
Hongyu Gao, Martin H. Müser
The sliding motion of gold slabs adsorbed on a graphite substrate is simulated using molecular-dynamics. The central quantity of interest is the mean lateral force, i.e., the kinet…
Interatomic potentials: Achievements and challenges
Martin H. Muser, Sergey V. Sukhomlinov, Lars Pastewka
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here,…
Towards time-dependent, non-equilibrium charge-transfer force fields: Contact electrification and history-dependent dissociation limits
Wolf B. Dapp, Martin H. Müser
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or i…