This dissertation sets out to improve performance—in terms of runtime as well as accuracy—of Materials Science simulations by means of custom kernels. The approach for each of our use-cases can be summarized as follows: We present some insight into the numerical properties of the simulation method under consideration. Then, we craft a custom numerical kernel that converts our insight into superior performance on high-performance computing systems. Throughout the dissertation we present three numerical kernels: For the simulation of strongly interacting systems, we derive a new adaptivity criterion for numerical integrals arising within the TUfRG code. We discuss PAID, a high-performance numerical kernel that implements our adaptivity criter...
Significant advances were made on all objectives of the research program. We have developed fast mul...
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional par...
Computational modeling of the properties of crystalline materials has become an increasingly importa...
In the early days of numerical simulations, advances were based on the ingenuity of pioneer scientis...
One of the greatest efforts of computational scientists is to translate the mathematical model descr...
Research in several branches of chemistry and materials science relies on large ab initio numerical ...
First-principles electronic structure calculations are a popular tool for understanding and predicti...
Research in several branches of chemistry and materials science relies on large ab initio numerical ...
Chebyshev polynomial approximations are an efficient and numerically stable way to calculate propert...
We present a simple, iterative algorithm to find the lowest (few) eigenvalue(s) and eigenvector(s) o...
We propose to step away from the black-box approach and allow the eigensolver to accept a...
Sequences of eigenvalue problems consistently appear in a large class of applications based on the i...
Sequences of eigenvalue problems consistently appear in a large class of applications based on the i...
Numerically solving the Bethe-Salpeter equation for the optical polarization function is a very succ...
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DF...
Significant advances were made on all objectives of the research program. We have developed fast mul...
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional par...
Computational modeling of the properties of crystalline materials has become an increasingly importa...
In the early days of numerical simulations, advances were based on the ingenuity of pioneer scientis...
One of the greatest efforts of computational scientists is to translate the mathematical model descr...
Research in several branches of chemistry and materials science relies on large ab initio numerical ...
First-principles electronic structure calculations are a popular tool for understanding and predicti...
Research in several branches of chemistry and materials science relies on large ab initio numerical ...
Chebyshev polynomial approximations are an efficient and numerically stable way to calculate propert...
We present a simple, iterative algorithm to find the lowest (few) eigenvalue(s) and eigenvector(s) o...
We propose to step away from the black-box approach and allow the eigensolver to accept a...
Sequences of eigenvalue problems consistently appear in a large class of applications based on the i...
Sequences of eigenvalue problems consistently appear in a large class of applications based on the i...
Numerically solving the Bethe-Salpeter equation for the optical polarization function is a very succ...
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DF...
Significant advances were made on all objectives of the research program. We have developed fast mul...
As modern massively parallel clusters are getting larger with beefier compute nodes, traditional par...
Computational modeling of the properties of crystalline materials has become an increasingly importa...