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This thesis, entitled €High Performance Computing for solving large sparse systems. Optical Diffraction Tomography as a case of study€ investigates the computational issues related to the resolution of linear systems o...

MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation...

Previous article Next article An Algorithm for Least-Squares Estimation of Nonlinear ParametersDonald W. MarquardtDonald W. Marquardthttps://doi.org/10.1137/0111030PDFPDF PLUSBibTexSections ToolsAdd to favoritesExport Ci...

Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS whi...

NAMD is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high-end parallel platforms, as well as tens of processors on lo...

Abstract A description of the ab initio quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up t...

Subjects / keywords: distributed systems, information security, mobile computing, parallel processing, information systems; Technology: Technology (General): Industrial engineering. Management engineering: Management information systems

Preface 1. Background in linear algebra 2. Discretization of partial differential equations 3. Sparse matrices 4. Basic iterative methods 5. Projection methods 6. Krylov subspace methods Part I 7. Krylov subspace methods...