Gernot Schaller

Multicellular tumor spheroid in an off-lattice Voronoi-Delaunay cell model

We study multicellular tumor spheroids by introducing a new three-dimensional agent-based Voronoi-Delaunay hybrid model. In this model, the cell shape varies from spherical in thin solution to convex polyhedral in dense tissues. The next neighbors of the cells are provided by a weighted Delaunay triangulation with on average linear computational complexity. The cellular interactions include direct elastic forces and cell-cell as well as cell-matrix adhesion. The spatiotemporal distribution of two nutrients--oxygen and glucose--is described by reaction-diffusion equations. Viable cells consume the nutrients, which are converted into biomass by increasing the cell size during the G1 phase. We test hypotheses on the functional dependence of the uptake rates and use computer simulations to find suitable mechanisms for the induction of necrosis. This is done by comparing the outcome with experimental growth curves, where the best fit leads to an unexpected ratio of oxygen and glucose uptake rates. The model relies on physical quantities and can easily be generalized towards tissues involving different cell types. In addition, it provides many features that can be directly compared with the experiment.

Stochastic thermodynamics for "Maxwell demon" feedbacks

We propose a way to incorporate the effect of a specific class of feedback processes into stochastic thermodynamics. These “Maxwell demon” feedbacks do not affect the system energetics but only the energy barriers between the system states (in a way which depends on the system states). They are thus of a purely informational nature. We show that the resulting formalism can be applied to study the thermodynamic effect of a feedback process acting on electron transfers through a junction.

Continuum versus discrete model: a comparison for multicellular tumour spheroids

We study multicellular tumour spheroids with a continuum model based on partial differential equations (PDEs). The model includes viable and necrotic cell densities, as well as oxygen and glucose concentrations. Viable cells consume nutrients and become necrotic below critical nutrient concentrations. Proliferation of viable cells is contact-inhibited if the total cellular density locally exceeds volume carrying capacity. The model is discussed under the assumption of spherical symmetry. Unknown model parameters are determined by simultaneously fitting the cell number to several experimental growth curves for different nutrient concentrations. The outcome of the PDE model is compared with an analogous off-lattice agent-based model for tumour growth. It turns out that the numerically more efficient PDE model suffices to explain the macroscopic growth data. As in the agent-based model, we find that the experimental growth curves are only reproduced when a necrotic core develops. However, evaluation of morphometric properties yields differences between the models and the experiment.

Kinetic and Dynamic Delaunay tetrahedralizations in three dimensions

We describe algorithms to implement fully dynamic and kinetic three-dimensional unconstrained Delaunay triangulations, where the time evolution of the triangulation is not only governed by moving vertices but also by a changing number of vertices. We use three-dimensional simplex flip algorithms, a stochastic visibility walk algorithm for point location and in addition, we propose a new simple method of deleting vertices from an existing three-dimensional Delaunay triangulation while maintaining the Delaunay property. As an example, we analyse the performance in various cases of practical relevance. The dual Dirichlet tessellation can be used to solve differential equations on an irregular grid, to define partitions in cell tissue simulations, for collision detection etc.

Signatures of the Unruh effect from electrons accelerated by ultrastrong laser fields.

We calculate the radiation resulting from the Unruh effect for strongly accelerated electrons and show that the photons are created in pairs whose polarizations are perfectly correlated. Apart from the photon statistics, this quantum radiation can further be discriminated from the classical (Larmor) radiation via the different spectral and angular distributions. The signatures of the Unruh effect become significant if the external electromagnetic field accelerating the electrons is not too far below the Schwinger limit and might be observable with future facilities. Finally, the corrections due to the birefringent nature of the QED vacuum at such ultrahigh fields are discussed.

Parallel dynamic and kinetic regular triangulation in three dimensions

A parallel algorithm for regular triangulations is presented. For the purpose of fully dynamic and kinetic particle simulations it allows vertex insertion, deletion, movement, and weight changes. We describe new algorithms for incremental construction of regular triangulations, parallel vertex deletion and insertion. Finally, a parallel Lawson flip algorithm for vertex displacements is presented. The performance analysis demonstrates a significant parallel efficiency for various system sizes and performed changes.

A modelling approach towards epidermal homoeostasis control

In order to grasp the features arising from cellular discreteness and individuality, in large parts of cell tissue modelling agent-based models are favoured. The subclass of off-lattice models allows for a physical motivation of the intercellular interaction rules. We apply an improved version of a previously introduced off-lattice agent-based model to the steady-state flow equilibrium of skin. The dynamics of cells is determined by conservative and drag forces, supplemented with delta-correlated random forces. Cellular adjacency is detected by a weighted Delaunay triangulation. The cell cycle time of keratinocytes is controlled by a diffusible substance provided by the dermis. Its concentration is calculated from a diffusion equation with time-dependent boundary conditions and varying diffusion coefficients. The dynamics of a nutrient is also taken into account by a reaction-diffusion equation. It turns out that the analysed control mechanism suffices to explain several characteristics of epidermal homoeostasis formation. In addition, we examine the question of how in silico melanoma with decreased basal adhesion manage to persist within the steady-state flow equilibrium of the skin. Interestingly, even for melanocyte cell cycle times being substantially shorter than for keratinocytes, tiny stochastic effects can lead to completely different outcomes. The results demonstrate that the understanding of initial states of tumour growth can profit significantly from the application of off-lattice agent-based models in computer simulations.

General error estimate for adiabatic quantum computing

Most investigations devoted to the conditions for adiabatic quantum computing are based on the first-order correction

Weak-coupling approximations in non-Markovian transport

⟨{\ensuremath{\Psi}}_{\mathrm{ground}}(t)\ensuremath{\mid}\stackrel{\ifmmode \dot{}\else \.{}\fi{}}{H}(t)\ensuremath{\mid}{\ensuremath{\Psi}}_{\mathrm{excited}}(t)⟩∕\mathrm{\ensuremath{\Delta}}{E}^{2}(t)⪡1

Adiabatic quantum algorithms as quantum phase transitions: First versus second order

. However, it is demonstrated that this first-order correction does not yield a good estimate for the computational error. Therefore, a more general criterion is proposed, which includes higher-order corrections as well, and shows that the computational error can be made exponentially small---which facilitates significantly shorter evolution times than the above first-order estimate in certain situations. Based on this criterion and rather general arguments and assumptions, it can be demonstrated that a run-time