Exponential Integrators on Graphic Processing Units

In this paper we revisit stencil methods on GPUs in the context of exponential integrators. We further discuss boundary conditions, in the same context, and show that simple boundary conditions (for example, homogeneous Dirichlet or homogeneous Neumann boundary conditions) do not affect the performance if implemented directly into the CUDA kernel. In addition, we show that stencil methods with position-dependent coefficients can be implemented efficiently as well. As an application, we discuss the implementation of exponential integrators for different classes of problems in a single and multi GPU setup (up to 4 GPUs). We further show that for stencil based methods such parallelization can be done very efficiently, while for some unstructured matrices the parallelization to multiple GPUs is severely limited by the throughput of the PCIe bus.Comment: To appear in: Proceedings of the 2013 International Conference on High Performance Computing Simulation (HPCS 2013), IEEE (2013

Highly accurate bound state calculations of the two-center molecular ions by using the universal variational expansion for three-body systems

The universal variational expansion for the non-relativistic three-body systems is explicitly constructed. Three-body universal expansion can be used to perform highly accurate numerical computations of the bound state spectra in arbitrary three-body systems, including Coulomb three-body systems with arbitrary particle masses and electric charges. Our main interest is related to the adiabatic three-body systems which contain one bound electron and two heavy nuclei of hydrogen isotopes: the protium $p$, deuterium $d$ and tritium $t$. We also consider the analogous (model) hydrogen ion ${}^{\infty}$H$^{+}_2$ with the two infinitely heavy nuclei. PACS number(s): 36.10.-k and 36.10.DrComment: version