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Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector(More)
Apolipoprotein E is the predominant brain lipoprotein and polymorphic variation in the APOE gene the major genetic susceptibly factor for late onset Alzheimer's disease (AD). Recently it was reported that carboxyl-truncated ApoE fragments induce tangle-like structures in neurons. We confirm the finding: in mouse neuroblastoma cells truncated apoE fragments(More)
This is a status report of a long-term research eeort focusing on object-oriented modeling of parallel PDE solvers, based on nite diierence methods on composite, structured grids. Two previous results of this eeort are reviewed, the class libraries Cogito and Compose. Cogito is implemented in Fortran 90, with MPI for the message passing, and provides(More)
The use of the generalized Fourier transform as a means to diagonalize certain types of equivariant matrices, and thus speeding up the solution of numerical systems, is discussed. Such matrices may arise in various applications with geometrical symmetries, for example when the boundary element method is used to solve an electrostatic problem in the exterior(More)
Symmetry exploiting software based on the generalized Fourier transform (GFT) is presented from a practical design point of view. The algorithms and data structures map closely to the relevant mathematical abstractions, which primarily are based upon representation theory for groups. Particular care has been taken in the design of the data layout of the(More)
As part of investigations of the cellular uptake of apolipoprotein E (apoE) relevant to Alzheimer's disease we have found that different preparations of apoE are handled differently by cells expressing the LDL-receptor. Comparing recombinant, cellular and native apoE, complexed with different preparations of lipid we find that only cellular and native apoE(More)
Computer simulations are a cost efficient complement to laboratory experiments. Software for the solution of partial differential equations is part of the basic infrastructure for the evolving field of Computational Science and Engineering. Numerical analysts are involved in the development of suitable methods and algorithms for the solution of a wide range(More)