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The continuous Coupled Cluster formulation for the electronic Schrödinger equation

Thorsten Rohwedder (2013)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

Nowadays, the Coupled Cluster (CC) method is the probably most widely used high precision method for the solution of the main equation of electronic structure calculation, the stationary electronic Schrödinger equation. Traditionally, the equations of CC are formulated as a nonlinear approximation of a Galerkin solution of the electronic Schrödinger equation, i.e. within a given discrete subspace. Unfortunately, this concept prohibits the direct application of concepts of nonlinear numerical analysis...

Towards Sub-cellular Modeling with Delaunay Triangulation

G. Grise, M. Meyer-Hermann (2010)

Mathematical Modelling of Natural Phenomena

In this article a novel model framework to simulate cells and their internal structure is described. The model is agent-based and suitable to simulate single cells with a detailed internal structure as well as multi-cellular compounds. Cells are simulated as a set of many interacting particles, with neighborhood relations defined via a Delaunay triangulation. The interacting sub-particles of a cell can assume specific roles – i.e., membrane sub-particle, internal sub-particle, organelles, etc –,...

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