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1 Abstract In this paper, we study numerically the renormalization of the electron-spin (el-sp) interaction or vertex due to Coulomb correlations in a two-dimensional one-band Hubbard model with spin-fluctuation momentum transfer q = (π, π). Our simulations are based on a new numerically exact technique to extract the vertex, which is especially important for the physically relevant case, i.e., strong...
Enzymes play a key role in research of the pharmaceutical industry because they represent targets for the design of new drugs. Therefore, the determination of the mode of action of enzymes is one of the great challenges of modern chemistry and an important task in rational drug design. The situation is aggravated by the fact that the number of enzymes with known three-dimensional structure is small...
Metal foams are interesting as lightweight materials that have an excellent combination of mechanical, thermal, and acoustic properties. However, the production process is currently not fully understood. Therefore, the goal of the FreeWiHR project is the development and high performance implementation of a model for simulating the formation process of metal foams based on the lattice Boltzmann method.
Taking into account that a proper description of disordered systems should focus on distribution functions, the authors develop a powerful numerical scheme for the determination of the probability distribution of the local density of states (LDOS), which is based on a Chebyshev expansion with kernel polynomial refinement and allows the study of large finite clusters (up to 1003). For the three-dimensional...
Numerical solutions to the problem of seismic wave propagation, that allow simulations of complete wave fields through 3D structures, are currently revolutionizing seismology and related fields. So far - in order to calculate theoretical seismograms in the observed frequency bands - one had to resort to solution methods with severe limitations (e.g., ray theoretical approximations, one-dimensional...
We study the scaling properties of the quantum projected SO(5) model in three dimensions by means of a highly accurate Quantum-Monte-Carlo analysis. Within the parameter regime studied (temperature and system size), we show that the scaling behavior is consistent with a SO(5)-symmetric critical behavior in the numerically accessible region. This holds both when the symmetry breaking is caused by quantum...
Inference of large phylogenetic trees using elaborate statistical models is computationally extremely intensive. Thus, progress is primarily achieved via algorithmic innovation rather than by brute-force allocation of all available computational resources. We present simple heuristics which yield accurate trees for synthetic (simulated) as well as real data and improve execution time compared to the...
The quantum chemistry software ParaGauss, which implements various density functional methods to determine the electronic structure of molecular systems, has been ported to and optimized for the use on the Hitachi SR8000 supercomputer platform at Leibniz Rechenzentrum München. The effort focused on tuning the code and extending it by methods that allow the simulation of molecules in an environment,...
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