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| Home > Publications database > JARA-HPC SimLab Ab Initio |
| Poster | PreJuSER-20047 |
2012
Abstract: In condensed matter physics and quantum chemistry, ab initio simulations are becoming the standard method for investigating properties of materials. JARA-HPC SimLab Ab Initio (SLAI) is beginning to establish a user-friendly environment for the development of new methods to be used in the vast realm of materials science simulations. The Lab will be responsible for identifying current research directions in the field of high-performance computing and make them visible to the community at large. By analyzing cutting edge simulations, SLAI aims to show evidence of the need of developing new methods. The focus is on conducting thorough analysis of material simulations with the purpose of extracting information to be used for advancing the ab initio computational paradigm. The objective is to apply a novel concept that integrates knowledge from simulations into the structure of the computational paradigm to enable new physics. It is then natural that the team of the Lab will closely collaborate with the cross-sectional groups Immersive Visualization, Parallel Efficiency, and Numerical Algorithms. Research conducted at the Lab will illustrate that is possible to use numerical and analytical techniques to enhance computational methods used in ab initio simulations. Upon being running at full speed, SLAI will have established a methodology centered around analysis of simulations, performance optimization, and parallelization of algorithms, to be used in support of current and future physics-oriented simulations.
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